3-(2,5-dioxoimidazolidin-4-yl)-N-methyl-N-(quinolin-2-ylmethyl)propanamide

• ChemBase编号: 734834
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N(Cc1nc2c(cc1)cccc2)C
• Canonical SMILES: O=C1NC(=O)C(N1)CCC(=O)N(Cc1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C17H18N4O3/c1-21(15(22)9-8-14-16(23)20-17(24)19-14)10-12-7-6-11-4-2-3-5-13(11)18-12/h2-7,14H,8-10H2,1H3,(H2,19,20,23,24)
• InChIKey: ZDSZRULQXHAEEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dioxoimidazolidin-4-yl)-N-methyl-N-(quinolin-2-ylmethyl)propanamide
• IUPAC传统名: 3-(2,5-dioxoimidazolidin-4-yl)-N-methyl-N-(quinolin-2-ylmethyl)propanamide
• 别名: 3-(2,5-dioxo-4-imidazolidinyl)-N-methyl-N-(2-quinolinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.637547
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.36479545
• LogD (pH = 7.4): 0.36686698
• Log P: 0.36940226
• 摩尔折射率: 85.9577 cm^3
• 极化性: 34.57207 Å^3
• 极化表面积: 91.4 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: 4
• 质子供体: 2
• Log P: -0.46
• LOG S: -2.5
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 5