N-[(3S)-2-oxoazepan-3-yl]-N-({4-[3-(pyridin-3-yl)propoxy]phenyl}methyl)cyclohexanecarboxamide

• ChemBase编号: 366273
• 分子式: C28H37N3O3
• 平均质量: 463.61168
• 单一同位素质量: 463.28349206
• SMILES: N(C(=O)C1CCCCC1)([C@@H]1C(=O)NCCCC1)Cc1ccc(cc1)OCCCc1cnccc1
• Canonical SMILES: O=C1NCCCC[C@@H]1N(C(=O)C1CCCCC1)Cc1ccc(cc1)OCCCc1cccnc1
• InChI: InChI=1S/C28H37N3O3/c32-27-26(12-4-5-18-30-27)31(28(33)24-10-2-1-3-11-24)21-23-13-15-25(16-14-23)34-19-7-9-22-8-6-17-29-20-22/h6,8,13-17,20,24,26H,1-5,7,9-12,18-19,21H2,(H,30,32)/t26-/m0/s1
• InChIKey: QUSUAIHAOBTOJF-SANMLTNESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S)-2-oxoazepan-3-yl]-N-({4-[3-(pyridin-3-yl)propoxy]phenyl}methyl)cyclohexanecarboxamide
• IUPAC传统名: N-[(3S)-2-oxoazepan-3-yl]-N-({4-[3-(pyridin-3-yl)propoxy]phenyl}methyl)cyclohexanecarboxamide
• 别名: N-[(3S)-2-oxo-3-azepanyl]-N-{4-[3-(3-pyridinyl)propoxy]benzyl}cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.158121
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0151534
• LogD (pH = 7.4): 4.2889733
• Log P: 4.2944374
• 摩尔折射率: 133.0398 cm^3
• 极化性: 51.885754 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.49
• LOG S: -5.53
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 9