3-ethyl-N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1H-indole-2-carboxamide

• ChemBase编号: 354700
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1([nH]c2c(c1CC)cccc2)C(=O)N(CCn1c(ncc1)C)C
• Canonical SMILES: CCc1c([nH]c2c1cccc2)C(=O)N(CCn1ccnc1C)C
• InChI: InChI=1S/C18H22N4O/c1-4-14-15-7-5-6-8-16(15)20-17(14)18(23)21(3)11-12-22-10-9-19-13(22)2/h5-10,20H,4,11-12H2,1-3H3
• InChIKey: MSFCWHYVSFHDKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.407331
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2662934
• LogD (pH = 7.4): 2.0366359
• Log P: 2.277983
• 摩尔折射率: 91.9172 cm^3
• 极化性: 35.68301 Å^3
• 极化表面积: 53.92 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: 2
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.59
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5