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

• ChemBase编号: 633994
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-[(1R,3S)-3-(phenylcarbamoyl)cyclopentyl]-3,4-dihydro-2H-1-benzopyran-6-carboxamide
• IUPAC传统名: N-[(1R,3S)-3-(phenylcarbamoyl)cyclopentyl]-3,4-dihydro-2H-1-benzopyran-6-carboxamide
• 别名: N-[(1R*,3S*)-3-(anilinocarbonyl)cyclopentyl]-6-chromanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.009901
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.386096
• LogD (pH = 7.4): 3.3860962
• Log P: 3.3860965
• 摩尔折射率: 105.3373 cm^3
• 极化性: 39.66593 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.3
• LOG S: -4.67
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 4