N-(2-hydroxyethyl)-2,3-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1H-indole-5-carboxamide

• ChemBase编号: 579473
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c12c(c([nH]c1ccc(C(=O)N(Cc1n(ccn1)C)CCO)c2)C)C
• Canonical SMILES: OCCN(C(=O)c1ccc2c(c1)c(C)c([nH]2)C)Cc1nccn1C
• InChI: InChI=1S/C18H22N4O2/c1-12-13(2)20-16-5-4-14(10-15(12)16)18(24)22(8-9-23)11-17-19-6-7-21(17)3/h4-7,10,20,23H,8-9,11H2,1-3H3
• InChIKey: WKSGEMDVRSTOFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-2,3-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1H-indole-5-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-2,3-dimethyl-N-[(1-methylimidazol-2-yl)methyl]-1H-indole-5-carboxamide
• 别名: N-(2-hydroxyethyl)-2,3-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1H-indole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.560693
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7471662
• LogD (pH = 7.4): 1.2780675
• Log P: 1.2957265
• 摩尔折射率: 94.2906 cm^3
• 极化性: 36.198048 Å^3
• 极化表面积: 74.15 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: 2
• Log P: 0.75
• LOG S: -2.22
• 极化表面积: 74.15 Å^2
• 可自由旋转的化学键: 5