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

• ChemBase编号: 567561
• 分子式: C24H31N3O5
• 平均质量: 441.52004
• 单一同位素质量: 441.22637111
• SMILES: N([C@@H]1C(=O)NCCCC1)(C(=O)COC)Cc1cc(c(cc1)OCCc1ncccc1)OC
• Canonical SMILES: COCC(=O)N([C@H]1CCCCNC1=O)Cc1ccc(c(c1)OC)OCCc1ccccn1
• InChI: InChI=1S/C24H31N3O5/c1-30-17-23(28)27(20-8-4-6-13-26-24(20)29)16-18-9-10-21(22(15-18)31-2)32-14-11-19-7-3-5-12-25-19/h3,5,7,9-10,12,15,20H,4,6,8,11,13-14,16-17H2,1-2H3,(H,26,29)/t20-/m0/s1
• InChIKey: LURWSIUILOIUFC-FQEVSTJZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.810314
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2464497
• LogD (pH = 7.4): 1.4313877
• Log P: 1.4343973
• 摩尔折射率: 119.5754 cm^3
• 极化性: 46.640446 Å^3
• 极化表面积: 89.99 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.95
• LOG S: -2.24
• 极化表面积: 89.99 Å^2
• 可自由旋转的化学键: 8