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

• ChemBase编号: 609841
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: N(C(=O)C1CCCCC1)([C@@H]1C(=O)NCCCC1)Cc1ccc(OCc2ncccc2)cc1
• Canonical SMILES: O=C1NCCCC[C@@H]1N(C(=O)C1CCCCC1)Cc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C26H33N3O3/c30-25-24(11-5-7-17-28-25)29(26(31)21-8-2-1-3-9-21)18-20-12-14-23(15-13-20)32-19-22-10-4-6-16-27-22/h4,6,10,12-16,21,24H,1-3,5,7-9,11,17-19H2,(H,28,30)/t24-/m0/s1
• InChIKey: LSIZLYPPLAWINT-DEOSSOPVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.155849
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6348042
• LogD (pH = 7.4): 3.6425796
• Log P: 3.6426797
• 摩尔折射率: 123.1616 cm^3
• 极化性: 48.2746 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.78
• LOG S: -5.07
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7