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4-(3-{7-[ethoxy(phenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl}phenyl)-2-methylbut-3-yn-2-ol
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ChemBase ID:
470791
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Molecular Formular:
C30H31NO4
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Molecular Mass:
469.57144
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Monoisotopic Mass:
469.22530848
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SMILES and InChIs
SMILES:
N1(C(=O)c2cc(C#CC(O)(C)C)ccc2)Cc2cc(C(c3ccccc3)OCC)ccc2OCC1
Canonical SMILES:
CCOC(c1ccc2c(c1)CN(CCO2)C(=O)c1cccc(c1)C#CC(O)(C)C)c1ccccc1
InChI:
InChI=1S/C30H31NO4/c1-4-34-28(23-10-6-5-7-11-23)24-13-14-27-26(20-24)21-31(17-18-35-27)29(32)25-12-8-9-22(19-25)15-16-30(2,3)33/h5-14,19-20,28,33H,4,17-18,21H2,1-3H3
InChIKey:
OITFTYYOIPZNSK-UHFFFAOYSA-N
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Cite this record
CBID:470791 http://www.chembase.cn/molecule-470791.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-(3-{7-[ethoxy(phenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl}phenyl)-2-methylbut-3-yn-2-ol
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IUPAC Traditional name
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4-(3-{7-[ethoxy(phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl}phenyl)-2-methylbut-3-yn-2-ol
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Synonyms
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4-(3-{[7-[ethoxy(phenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]carbonyl}phenyl)-2-methyl-3-butyn-2-ol
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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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13.712739
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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5.086986
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LogD (pH = 7.4)
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5.0869856
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Log P
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5.086986
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Molar Refractivity
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136.1399 cm3
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Polarizability
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52.744583 Å3
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Polar Surface Area
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59.0 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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false
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H Acceptors
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4
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H Donor
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1
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Log P
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3.98
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LOG S
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-8.01
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Polar Surface Area
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59.0 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent