4-chloro-N-(1-hydroxybutan-2-yl)-N-(pyridin-2-ylmethyl)-1H-indole-2-carboxamide

• ChemBase编号: 582177
• 分子式: C19H20ClN3O2
• 平均质量: 357.834
• 单一同位素质量: 357.12440458
• SMILES: c1(C(=O)N(Cc2ncccc2)C(CO)CC)cc2c([nH]1)cccc2Cl
• Canonical SMILES: CCC(N(C(=O)c1cc2c([nH]1)cccc2Cl)Cc1ccccn1)CO
• InChI: InChI=1S/C19H20ClN3O2/c1-2-14(12-24)23(11-13-6-3-4-9-21-13)19(25)18-10-15-16(20)7-5-8-17(15)22-18/h3-10,14,22,24H,2,11-12H2,1H3
• InChIKey: HTADBIYSDWXCCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-(1-hydroxybutan-2-yl)-N-(pyridin-2-ylmethyl)-1H-indole-2-carboxamide
• IUPAC传统名: 4-chloro-N-(1-hydroxybutan-2-yl)-N-(pyridin-2-ylmethyl)-1H-indole-2-carboxamide
• 别名: 4-chloro-N-[1-(hydroxymethyl)propyl]-N-(pyridin-2-ylmethyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.979242
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7136555
• LogD (pH = 7.4): 2.7310767
• Log P: 2.731314
• 摩尔折射率: 97.8672 cm^3
• 极化性: 38.762646 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.26
• LOG S: -1.58
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6