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

• ChemBase编号: 860871
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N(Cc1n(ccn1)C)CCO
• Canonical SMILES: OCCN(C(=O)c1cc2c(n1C)ccc(c2)OC)Cc1nccn1C
• InChI: InChI=1S/C18H22N4O3/c1-20-7-6-19-17(20)12-22(8-9-23)18(24)16-11-13-10-14(25-3)4-5-15(13)21(16)2/h4-7,10-11,23H,8-9,12H2,1-3H3
• InChIKey: UGBDBOFAZDYJQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-5-methoxy-1-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1H-indole-2-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-5-methoxy-1-methyl-N-[(1-methylimidazol-2-yl)methyl]indole-2-carboxamide
• 别名: N-(2-hydroxyethyl)-5-methoxy-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.020198788
• LogD (pH = 7.4): 0.5510913
• Log P: 0.5687498
• 摩尔折射率: 95.3371 cm^3
• 极化性: 36.959488 Å^3
• 极化表面积: 72.52 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: 4
• 质子供体: 1
• Log P: -0.23
• LOG S: -2.81
• 极化表面积: 72.52 Å^2
• 可自由旋转的化学键: 6