N-{[3-(cyclopentyloxy)phenyl]methyl}-N-[(3S)-2-oxoazepan-3-yl]-4-(trifluoromethyl)benzamide

• ChemBase编号: 318045
• 分子式: C26H29F3N2O3
• 平均质量: 474.5152696
• 单一同位素质量: 474.21302746
• SMILES: N(C(=O)c1ccc(C(F)(F)F)cc1)([C@@H]1C(=O)NCCCC1)Cc1cc(OC2CCCC2)ccc1
• Canonical SMILES: O=C1NCCCC[C@@H]1N(C(=O)c1ccc(cc1)C(F)(F)F)Cc1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C26H29F3N2O3/c27-26(28,29)20-13-11-19(12-14-20)25(33)31(23-10-3-4-15-30-24(23)32)17-18-6-5-9-22(16-18)34-21-7-1-2-8-21/h5-6,9,11-14,16,21,23H,1-4,7-8,10,15,17H2,(H,30,32)/t23-/m0/s1
• InChIKey: KIRFUDRPLYXJIK-QHCPKHFHSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(cyclopentyloxy)phenyl]methyl}-N-[(3S)-2-oxoazepan-3-yl]-4-(trifluoromethyl)benzamide
• IUPAC传统名: N-{[3-(cyclopentyloxy)phenyl]methyl}-N-[(3S)-2-oxoazepan-3-yl]-4-(trifluoromethyl)benzamide
• 别名: N-[3-(cyclopentyloxy)benzyl]-N-[(3S)-2-oxo-3-azepanyl]-4-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.460813
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.0276294
• LogD (pH = 7.4): 5.027626
• Log P: 5.02763
• 摩尔折射率: 123.0833 cm^3
• 极化性: 46.30392 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.54
• LOG S: -6.44
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6