N-{[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl}-N-[(3S)-2-oxoazepan-3-yl]cyclohexanecarboxamide

• ChemBase编号: 337160
• 分子式: C29H36N2O3
• 平均质量: 460.60774
• 单一同位素质量: 460.27259302
• SMILES: N(C(=O)C1CCCCC1)([C@@H]1C(=O)NCCCC1)Cc1ccc(OC2Cc3c(C2)cccc3)cc1
• Canonical SMILES: O=C1NCCCC[C@@H]1N(C(=O)C1CCCCC1)Cc1ccc(cc1)OC1Cc2c(C1)cccc2
• InChI: InChI=1S/C29H36N2O3/c32-28-27(12-6-7-17-30-28)31(29(33)22-8-2-1-3-9-22)20-21-13-15-25(16-14-21)34-26-18-23-10-4-5-11-24(23)19-26/h4-5,10-11,13-16,22,26-27H,1-3,6-9,12,17-20H2,(H,30,32)/t27-/m0/s1
• InChIKey: QYEKYLHCYUBKQI-MHZLTWQESA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl}-N-[(3S)-2-oxoazepan-3-yl]cyclohexanecarboxamide
• IUPAC传统名: N-{[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl}-N-[(3S)-2-oxoazepan-3-yl]cyclohexanecarboxamide
• 别名: N-[4-(2,3-dihydro-1H-inden-2-yloxy)benzyl]-N-[(3S)-2-oxo-3-azepanyl]cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.15664
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.167196
• LogD (pH = 7.4): 5.1671968
• Log P: 5.1671968
• 摩尔折射率: 133.5755 cm^3
• 极化性: 51.976593 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.49
• LOG S: -6.91
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6