5-chloro-3-methyl-N-{[4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)-1H-indole-2-carboxamide

• ChemBase编号: 567803
• 分子式: C27H26ClN3O3
• 平均质量: 475.96664
• 单一同位素质量: 475.16626939
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)N(Cc1ncccc1)Cc1ccc(OC2CCOC2)cc1
• Canonical SMILES: Clc1ccc2c(c1)c(C)c([nH]2)C(=O)N(Cc1ccccn1)Cc1ccc(cc1)OC1COCC1
• InChI: InChI=1S/C27H26ClN3O3/c1-18-24-14-20(28)7-10-25(24)30-26(18)27(32)31(16-21-4-2-3-12-29-21)15-19-5-8-22(9-6-19)34-23-11-13-33-17-23/h2-10,12,14,23,30H,11,13,15-17H2,1H3
• InChIKey: YFOMSYFADHWDES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-3-methyl-N-{[4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)-1H-indole-2-carboxamide
• IUPAC传统名: 5-chloro-3-methyl-N-{[4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)-1H-indole-2-carboxamide
• 别名: 5-chloro-3-methyl-N-(2-pyridinylmethyl)-N-[4-(tetrahydro-3-furanyloxy)benzyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.38702
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4461093
• LogD (pH = 7.4): 4.4635406
• Log P: 4.463768
• 摩尔折射率: 132.3592 cm^3
• 极化性: 51.969765 Å^3
• 极化表面积: 67.45 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: -6.9
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 7