5-chloro-3-methyl-N-{[7-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1H-indole-2-carboxamide

• ChemBase编号: 334255
• 分子式: C24H20ClN3O2
• 平均质量: 417.8875
• 单一同位素质量: 417.12440458
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)NCC1Oc2c(c3cnccc3)cccc2C1
• Canonical SMILES: Clc1ccc2c(c1)c(C)c([nH]2)C(=O)NCC1Cc2c(O1)c(ccc2)c1cccnc1
• InChI: InChI=1S/C24H20ClN3O2/c1-14-20-11-17(25)7-8-21(20)28-22(14)24(29)27-13-18-10-15-4-2-6-19(23(15)30-18)16-5-3-9-26-12-16/h2-9,11-12,18,28H,10,13H2,1H3,(H,27,29)
• InChIKey: AADKGSYYXZSJPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-3-methyl-N-{[7-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1H-indole-2-carboxamide
• IUPAC传统名: 5-chloro-3-methyl-N-{[7-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1H-indole-2-carboxamide
• 别名: 5-chloro-3-methyl-N-{[7-(3-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.440077
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.3132534
• LogD (pH = 7.4): 4.3564625
• Log P: 4.3570495
• 摩尔折射率: 117.3544 cm^3
• 极化性: 47.13324 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.96
• LOG S: -7.43
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4