N-(3-chloro-4-propanamidophenyl)-3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanamide

• ChemBase编号: 586196
• 分子式: C16H17ClN4O4
• 平均质量: 364.78358
• 单一同位素质量: 364.09383272
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)Nc1cc(c(NC(=O)CC)cc1)Cl
• Canonical SMILES: CCC(=O)Nc1ccc(cc1Cl)NC(=O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C16H17ClN4O4/c1-2-13(22)19-12-4-3-10(9-11(12)17)18-14(23)5-7-21-8-6-15(24)20-16(21)25/h3-4,6,8-9H,2,5,7H2,1H3,(H,18,23)(H,19,22)(H,20,24,25)
• InChIKey: ANICVCKDLDYFAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-propanamidophenyl)-3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanamide
• IUPAC传统名: N-(3-chloro-4-propanamidophenyl)-3-(2,4-dioxo-3H-pyrimidin-1-yl)propanamide
• 别名: N-[3-chloro-4-(propionylamino)phenyl]-3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 9.511808
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0599321
• LogD (pH = 7.4): 1.0566679
• Log P: 1.059974
• 摩尔折射率: 94.222 cm^3
• 极化性: 34.607105 Å^3
• 极化表面积: 107.61 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: 3
• Log P: 0.002
• LOG S: -3.17
• 极化表面积: 113.06 Å^2
• 可自由旋转的化学键: 6