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2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-{[1-(2-phenylethyl)piperidin-3-yl]methyl}acetamide
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ChemBase ID:
350096
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Molecular Formular:
C28H39N3O3
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Molecular Mass:
465.62756
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Monoisotopic Mass:
465.29914212
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SMILES and InChIs
SMILES:
N1(Cc2c(OC(C1)CC)ccc(c2)OC)CC(=O)NCC1CN(CCc2ccccc2)CCC1
Canonical SMILES:
CCC1CN(CC(=O)NCC2CCCN(C2)CCc2ccccc2)Cc2c(O1)ccc(c2)OC
InChI:
InChI=1S/C28H39N3O3/c1-3-25-20-31(19-24-16-26(33-2)11-12-27(24)34-25)21-28(32)29-17-23-10-7-14-30(18-23)15-13-22-8-5-4-6-9-22/h4-6,8-9,11-12,16,23,25H,3,7,10,13-15,17-21H2,1-2H3,(H,29,32)
InChIKey:
BTZBKJRWDLDEKW-UHFFFAOYSA-N
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Cite this record
CBID:350096 http://www.chembase.cn/molecule-350096.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-{[1-(2-phenylethyl)piperidin-3-yl]methyl}acetamide
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IUPAC Traditional name
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2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-{[1-(2-phenylethyl)piperidin-3-yl]methyl}acetamide
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Synonyms
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2-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-{[1-(2-phenylethyl)-3-piperidinyl]methyl}acetamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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15.550642
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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-0.47427344
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LogD (pH = 7.4)
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1.9118514
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Log P
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3.803687
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Molar Refractivity
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136.8423 cm3
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Polarizability
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53.471592 Å3
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Polar Surface Area
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54.04 Å2
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Rotatable Bonds
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9
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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1
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Log P
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4.9
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LOG S
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-3.95
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Polar Surface Area
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54.04 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent