N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide

• ChemBase编号: 858923
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)c1[nH]c(=O)[nH]c1)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)c1c[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C17H20N4O2/c1-4-13-10(3)12-6-9(2)5-11(15(12)20-13)7-18-16(22)14-8-19-17(23)21-14/h5-6,8,20H,4,7H2,1-3H3,(H,18,22)(H2,19,21,23)
• InChIKey: PZCFRTGDCTXEBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-oxo-1,3-dihydroimidazole-4-carboxamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.129716
• 质子受体: 2
• 质子供体: 4
• LogD (pH = 5.5): 2.248552
• LogD (pH = 7.4): 2.2412364
• Log P: 2.2486463
• 摩尔折射率: 89.824 cm^3
• 极化性: 34.444313 Å^3
• 极化表面积: 86.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 4
• Log P: 3.51
• LOG S: -4.48
• 极化表面积: 93.54 Å^2
• 可自由旋转的化学键: 4