7-chloro-N-(2-hydroxyethyl)-1-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1H-indole-2-carboxamide

• ChemBase编号: 597357
• 分子式: C17H19ClN4O2
• 平均质量: 346.81136
• 单一同位素质量: 346.11965355
• SMILES: c1(n(c2c(c1)cccc2Cl)C)C(=O)N(Cc1n(ccn1)C)CCO
• Canonical SMILES: OCCN(C(=O)c1cc2c(n1C)c(Cl)ccc2)Cc1nccn1C
• InChI: InChI=1S/C17H19ClN4O2/c1-20-7-6-19-15(20)11-22(8-9-23)17(24)14-10-12-4-3-5-13(18)16(12)21(14)2/h3-7,10,23H,8-9,11H2,1-2H3
• InChIKey: ZNMSTDGCJHWZSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-N-(2-hydroxyethyl)-1-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1H-indole-2-carboxamide
• IUPAC传统名: 7-chloro-N-(2-hydroxyethyl)-1-methyl-N-[(1-methylimidazol-2-yl)methyl]indole-2-carboxamide
• 别名: 7-chloro-N-(2-hydroxyethyl)-1-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572718
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7819147
• LogD (pH = 7.4): 1.3128072
• Log P: 1.3304657
• 摩尔折射率: 93.6787 cm^3
• 极化性: 36.33436 Å^3
• 极化表面积: 63.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.45
• LOG S: -2.11
• 极化表面积: 63.29 Å^2
• 可自由旋转的化学键: 5