N-(2-hydroxyethyl)-1,4-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1H-indole-2-carboxamide

• ChemBase编号: 663815
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(n(c2c(c1)c(ccc2)C)C)C(=O)N(Cc1n(ccn1)C)CCO
• Canonical SMILES: OCCN(C(=O)c1cc2c(n1C)cccc2C)Cc1nccn1C
• InChI: InChI=1S/C18H22N4O2/c1-13-5-4-6-15-14(13)11-16(21(15)3)18(24)22(9-10-23)12-17-19-7-8-20(17)2/h4-8,11,23H,9-10,12H2,1-3H3
• InChIKey: WEGOMPSQIGFLPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-1,4-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1H-indole-2-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-1,4-dimethyl-N-[(1-methylimidazol-2-yl)methyl]indole-2-carboxamide
• 别名: N-(2-hydroxyethyl)-1,4-dimethyl-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): 0.69129145
• LogD (pH = 7.4): 1.222184
• Log P: 1.2398424
• 摩尔折射率: 93.9151 cm^3
• 极化性: 36.20361 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: 0.32
• LOG S: -3.16
• 极化表面积: 63.29 Å^2
• 可自由旋转的化学键: 5