5-chloro-N-cyclopropyl-N-({4-methoxy-3-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-3-methyl-1H-indole-2-carboxamide

• ChemBase编号: 507301
• 分子式: C28H28ClN3O3
• 平均质量: 489.99322
• 单一同位素质量: 489.18191945
• SMILES: c1(C(=O)N(C2CC2)Cc2cc(c(cc2)OC)OCCc2ncccc2)[nH]c2c(c1C)cc(cc2)Cl
• Canonical SMILES: COc1ccc(cc1OCCc1ccccn1)CN(C(=O)c1[nH]c2c(c1C)cc(cc2)Cl)C1CC1
• InChI: InChI=1S/C28H28ClN3O3/c1-18-23-16-20(29)7-10-24(23)31-27(18)28(33)32(22-8-9-22)17-19-6-11-25(34-2)26(15-19)35-14-12-21-5-3-4-13-30-21/h3-7,10-11,13,15-16,22,31H,8-9,12,14,17H2,1-2H3
• InChIKey: CVXPVLVRONMKFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-cyclopropyl-N-({4-methoxy-3-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-3-methyl-1H-indole-2-carboxamide
• IUPAC传统名: 5-chloro-N-cyclopropyl-N-({4-methoxy-3-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-3-methyl-1H-indole-2-carboxamide
• 别名: 5-chloro-N-cyclopropyl-N-{4-methoxy-3-[2-(2-pyridinyl)ethoxy]benzyl}-3-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.3910675
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.9195004
• LogD (pH = 7.4): 5.104438
• Log P: 5.107448
• 摩尔折射率: 137.1229 cm^3
• 极化性: 53.722244 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.08
• LOG S: -7.42
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 8