2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-propyl-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 602286
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N(Cc1cnccc1)CCC)C)C
• Canonical SMILES: CCCN(C(=O)CC1N(C)C(=O)N(C1=O)C)Cc1cccnc1
• InChI: InChI=1S/C16H22N4O3/c1-4-8-20(11-12-6-5-7-17-10-12)14(21)9-13-15(22)19(3)16(23)18(13)2/h5-7,10,13H,4,8-9,11H2,1-3H3
• InChIKey: CPCHWHPBCJVUEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-propyl-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-propyl-N-(pyridin-3-ylmethyl)acetamide
• 别名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-propyl-N-(pyridin-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.177278
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.12165016
• LogD (pH = 7.4): -0.050385173
• Log P: -0.049375445
• 摩尔折射率: 84.7127 cm^3
• 极化性: 32.625053 Å^3
• 极化表面积: 73.82 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: 4
• 质子供体: 0
• Log P: -0.94
• LOG S: -0.73
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 6