3-(2,5-dioxoimidazolidin-4-yl)-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methylpropanamide

• ChemBase编号: 854061
• 分子式: C16H22N4O4
• 平均质量: 334.37028
• 单一同位素质量: 334.1641052
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N(Cc1c(c(c(cn1)C)OC)C)C
• Canonical SMILES: COc1c(C)cnc(c1C)CN(C(=O)CCC1NC(=O)NC1=O)C
• InChI: InChI=1S/C16H22N4O4/c1-9-7-17-12(10(2)14(9)24-4)8-20(3)13(21)6-5-11-15(22)19-16(23)18-11/h7,11H,5-6,8H2,1-4H3,(H2,18,19,22,23)
• InChIKey: GNHRXEURMMRHLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dioxoimidazolidin-4-yl)-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methylpropanamide
• IUPAC传统名: 3-(2,5-dioxoimidazolidin-4-yl)-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methylpropanamide
• 别名: 3-(2,5-dioxo-4-imidazolidinyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 9.634704
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0875564
• LogD (pH = 7.4): -0.19616964
• Log P: -0.13675332
• 摩尔折射率: 86.4251 cm^3
• 极化性: 33.194565 Å^3
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.63
• LOG S: -2.41
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 6