N-[(1R,3S)-3-(phenylcarbamoyl)cyclopentyl]-3,4-dihydro-2H-1-benzopyran-6-carboxamide

• ChemBase ID: 633994
• Molecular Formular: C22H24N2O3
• Molecular Mass: 364.43756
• Monoisotopic Mass: 364.17869264
• SMILES: C(=O)(c1cc2c(OCCC2)cc1)N[C@H]1C[C@@H](C(=O)Nc2ccccc2)CC1
• Canonical SMILES: O=C([C@H]1CC[C@H](C1)NC(=O)c1ccc2c(c1)CCCO2)Nc1ccccc1
• InChI: InChI=1S/C22H24N2O3/c25-21(16-9-11-20-15(13-16)5-4-12-27-20)24-19-10-8-17(14-19)22(26)23-18-6-2-1-3-7-18/h1-3,6-7,9,11,13,17,19H,4-5,8,10,12,14H2,(H,23,26)(H,24,25)/t17-,19+/m0/s1
• InChIKey: OLYJQQNYKWCWEX-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,3S)-3-(phenylcarbamoyl)cyclopentyl]-3,4-dihydro-2H-1-benzopyran-6-carboxamide
• IUPAC Traditional name: N-[(1R,3S)-3-(phenylcarbamoyl)cyclopentyl]-3,4-dihydro-2H-1-benzopyran-6-carboxamide
• Synonyms: N-[(1R*,3S*)-3-(anilinocarbonyl)cyclopentyl]-6-chromanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.009901
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.386096
• LogD (pH = 7.4): 3.3860962
• Log P: 3.3860965
• Molar Refractivity: 105.3373 cm^3
• Polarizability: 39.66593 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.3
• LOG S: -4.67
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4