2-[(dimethylcarbamoyl)amino]-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]acetamide

• ChemBase编号: 643931
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)CNC(=O)N(C)C)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)CNC(=O)N(C)C)C
• InChI: InChI=1S/C18H26N4O2/c1-6-15-12(3)14-8-11(2)7-13(17(14)21-15)9-19-16(23)10-20-18(24)22(4)5/h7-8,21H,6,9-10H2,1-5H3,(H,19,23)(H,20,24)
• InChIKey: BCWVRICHPPSCDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethylcarbamoyl)amino]-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]acetamide
• IUPAC传统名: 2-[(dimethylcarbamoyl)amino]-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]acetamide
• 别名: N~2~-[(dimethylamino)carbonyl]-N~1~-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]glycinamide

理论计算性质

JChem

• Acid pKa: 15.077399
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 1.7740726
• LogD (pH = 7.4): 1.7740726
• Log P: 1.7740726
• 摩尔折射率: 96.0914 cm^3
• 极化性: 37.257286 Å^3
• 极化表面积: 77.23 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: 3
• Log P: 2.39
• LOG S: -3.65
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 5