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(2S,3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)pentanamide
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ChemBase ID:
224616
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Molecular Formular:
C22H26N2O3
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Molecular Mass:
366.45344
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Monoisotopic Mass:
366.1943427
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SMILES and InChIs
SMILES:
N1(C(=O)c2c(C1)cccc2)[C@H](C(=O)NCc1ccc(cc1)OC)[C@@H](CC)C
Canonical SMILES:
COc1ccc(cc1)CNC(=O)[C@@H](N1Cc2c(C1=O)cccc2)[C@@H](CC)C
InChI:
InChI=1S/C22H26N2O3/c1-4-15(2)20(24-14-17-7-5-6-8-19(17)22(24)26)21(25)23-13-16-9-11-18(27-3)12-10-16/h5-12,15,20H,4,13-14H2,1-3H3,(H,23,25)/t15-,20+/m1/s1
InChIKey:
IVRHWMWKLYMEDN-QRWLVFNGSA-N
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Cite this record
CBID:224616 http://www.chembase.cn/molecule-224616.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S,3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)pentanamide
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IUPAC Traditional name
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(2S,3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-2-(1-oxo-3H-isoindol-2-yl)pentanamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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14.847028
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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3.384812
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LogD (pH = 7.4)
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3.3848124
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Log P
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3.3848124
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Molar Refractivity
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105.4542 cm3
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Polarizability
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40.474785 Å3
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Polar Surface Area
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58.64 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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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent