1-methyl-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-1H-indole-6-carboxamide

• ChemBase编号: 462282
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: C1(=O)N(CCNC(=O)c2cc3n(ccc3cc2)C)CCN1
• Canonical SMILES: O=C1NCCN1CCNC(=O)c1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C15H18N4O2/c1-18-7-4-11-2-3-12(10-13(11)18)14(20)16-5-8-19-9-6-17-15(19)21/h2-4,7,10H,5-6,8-9H2,1H3,(H,16,20)(H,17,21)
• InChIKey: MPVKWDASXWRFNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-1H-indole-6-carboxamide
• IUPAC传统名: 1-methyl-N-[2-(2-oxoimidazolidin-1-yl)ethyl]indole-6-carboxamide
• 别名: 1-methyl-N-[2-(2-oxo-1-imidazolidinyl)ethyl]-1H-indole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.761244
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.33414453
• LogD (pH = 7.4): 0.3341445
• Log P: 0.33414468
• 摩尔折射率: 79.911 cm^3
• 极化性: 30.94842 Å^3
• 极化表面积: 66.37 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: 2
• Log P: 0.85
• LOG S: -2.01
• 极化表面积: 66.37 Å^2
• 可自由旋转的化学键: 4