N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]cyclopropanecarboxamide

• ChemBase编号: 342397
• 分子式: C25H31N3O4
• 平均质量: 437.53134
• 单一同位素质量: 437.23145649
• SMILES: N(C(=O)C1CC1)([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1ncccc1)OC
• Canonical SMILES: COc1cc(ccc1OCCc1ccccn1)CN(C(=O)C1CC1)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C25H31N3O4/c1-31-23-16-18(8-11-22(23)32-15-12-20-6-2-4-13-26-20)17-28(25(30)19-9-10-19)21-7-3-5-14-27-24(21)29/h2,4,6,8,11,13,16,19,21H,3,5,7,9-10,12,14-15,17H2,1H3,(H,27,29)/t21-/m0/s1
• InChIKey: BYESKYFYFQKXCY-NRFANRHFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.858463
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2003672
• LogD (pH = 7.4): 2.3853054
• Log P: 2.3883152
• 摩尔折射率: 120.5212 cm^3
• 极化性: 47.046257 Å^3
• 极化表面积: 80.76 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: 5
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.78
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 8