3,5,7-trimethyl-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-1H-indole-2-carboxamide

• ChemBase编号: 519745
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)NCCN1C(=O)NCC1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)NCCN1CCNC1=O
• InChI: InChI=1S/C17H22N4O2/c1-10-8-11(2)14-13(9-10)12(3)15(20-14)16(22)18-4-6-21-7-5-19-17(21)23/h8-9,20H,4-7H2,1-3H3,(H,18,22)(H,19,23)
• InChIKey: PNQAJKBCEZVLIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5,7-trimethyl-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-1H-indole-2-carboxamide
• IUPAC传统名: 3,5,7-trimethyl-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-1H-indole-2-carboxamide
• 别名: 3,5,7-trimethyl-N-[2-(2-oxo-1-imidazolidinyl)ethyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.724243
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 1.5707338
• LogD (pH = 7.4): 1.5707337
• Log P: 1.5707339
• 摩尔折射率: 90.0154 cm^3
• 极化性: 34.4829 Å^3
• 极化表面积: 77.23 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: 3
• Log P: 2.86
• LOG S: -3.94
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 4