N,1-dimethyl-2-oxo-N-(quinolin-5-ylmethyl)imidazolidine-4-carboxamide

• ChemBase编号: 682720
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: C1(NC(=O)N(C1)C)C(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: O=C(N(Cc1cccc2c1cccn2)C)C1NC(=O)N(C1)C
• InChI: InChI=1S/C16H18N4O2/c1-19(15(21)14-10-20(2)16(22)18-14)9-11-5-3-7-13-12(11)6-4-8-17-13/h3-8,14H,9-10H2,1-2H3,(H,18,22)
• InChIKey: XCQJPKAOSIMDHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-2-oxo-N-(quinolin-5-ylmethyl)imidazolidine-4-carboxamide
• IUPAC传统名: N,1-dimethyl-2-oxo-N-(quinolin-5-ylmethyl)imidazolidine-4-carboxamide
• 别名: N,1-dimethyl-2-oxo-N-(5-quinolinylmethyl)-4-imidazolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.520053
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.33006123
• LogD (pH = 7.4): 0.3479131
• Log P: 0.3481463
• 摩尔折射率: 81.8431 cm^3
• 极化性: 32.650295 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.36
• LOG S: -1.68
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3