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N-[(5-oxopyrrolidin-2-yl)methyl]-N-(propan-2-yl)-2-{tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}acetamide
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ChemBase ID:
370327
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Molecular Formular:
C25H30N2O2
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Molecular Mass:
390.5179
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Monoisotopic Mass:
390.23072821
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SMILES and InChIs
SMILES:
C1(CC(=O)N(CC2NC(=O)CC2)C(C)C)c2c(CCc3c1cccc3)cccc2
Canonical SMILES:
O=C1CCC(N1)CN(C(=O)CC1c2ccccc2CCc2c1cccc2)C(C)C
InChI:
InChI=1S/C25H30N2O2/c1-17(2)27(16-20-13-14-24(28)26-20)25(29)15-23-21-9-5-3-7-18(21)11-12-19-8-4-6-10-22(19)23/h3-10,17,20,23H,11-16H2,1-2H3,(H,26,28)
InChIKey:
WRPRGUROZLTBJK-UHFFFAOYSA-N
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Cite this record
CBID:370327 http://www.chembase.cn/molecule-370327.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(5-oxopyrrolidin-2-yl)methyl]-N-(propan-2-yl)-2-{tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}acetamide
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IUPAC Traditional name
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N-isopropyl-N-[(5-oxopyrrolidin-2-yl)methyl]-2-{tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}acetamide
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Synonyms
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2-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-yl)-N-isopropyl-N-[(5-oxo-2-pyrrolidinyl)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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14.545099
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H Acceptors
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2
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H Donor
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1
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LogD (pH = 5.5)
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3.7619278
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LogD (pH = 7.4)
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3.761928
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Log P
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3.761928
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Molar Refractivity
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115.6325 cm3
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Polarizability
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44.67055 Å3
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Polar Surface Area
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49.41 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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2
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H Donor
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1
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Log P
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3.91
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LOG S
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-3.59
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Polar Surface Area
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49.41 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent