4-(2,4-dioxoimidazolidin-1-yl)-N-methyl-N-[1-(pyridin-3-yl)propyl]benzamide

• ChemBase编号: 482516
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N(C(c2cnccc2)CC)C)cc1
• Canonical SMILES: CCC(N(C(=O)c1ccc(cc1)N1CC(=O)NC1=O)C)c1cccnc1
• InChI: InChI=1S/C19H20N4O3/c1-3-16(14-5-4-10-20-11-14)22(2)18(25)13-6-8-15(9-7-13)23-12-17(24)21-19(23)26/h4-11,16H,3,12H2,1-2H3,(H,21,24,26)
• InChIKey: PFDYJSDDWXSNJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dioxoimidazolidin-1-yl)-N-methyl-N-[1-(pyridin-3-yl)propyl]benzamide
• IUPAC传统名: 4-(2,4-dioxoimidazolidin-1-yl)-N-methyl-N-[1-(pyridin-3-yl)propyl]benzamide
• 别名: 4-(2,4-dioxoimidazolidin-1-yl)-N-methyl-N-(1-pyridin-3-ylpropyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.064515
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1065817
• LogD (pH = 7.4): 1.1651554
• Log P: 1.1753045
• 摩尔折射率: 95.9907 cm^3
• 极化性: 36.440804 Å^3
• 极化表面积: 82.61 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: 1
• Log P: -0.02
• LOG S: -1.76
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5