N-[(2-chloropyridin-3-yl)methyl]-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-methylacetamide

• ChemBase编号: 614628
• 分子式: C14H17ClN4O3
• 平均质量: 324.76278
• 单一同位素质量: 324.0989181
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N(Cc1c(nccc1)Cl)C)C)C
• Canonical SMILES: O=C(N(Cc1cccnc1Cl)C)CC1N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C14H17ClN4O3/c1-17(8-9-5-4-6-16-12(9)15)11(20)7-10-13(21)19(3)14(22)18(10)2/h4-6,10H,7-8H2,1-3H3
• InChIKey: WKGLYAPUJPVBLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloropyridin-3-yl)methyl]-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-methylacetamide
• IUPAC传统名: N-[(2-chloropyridin-3-yl)methyl]-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-methylacetamide
• 别名: N-[(2-chloro-3-pyridinyl)methyl]-2-(1,3-dimethyl-2,5-dioxo-4-imidazolidinyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.182891
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.10449478
• LogD (pH = 7.4): -0.10448415
• Log P: -0.10448394
• 摩尔折射率: 81.3062 cm^3
• 极化性: 30.958775 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.33
• LOG S: -1.74
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 4