N-(3-chlorophenyl)-3-{[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)ethyl]amino}propanamide

• ChemBase编号: 506096
• 分子式: C15H17ClN4O3
• 平均质量: 336.77348
• 单一同位素质量: 336.0989181
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CCNCCC(=O)Nc1cc(Cl)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)Cl)CCNCCc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C15H17ClN4O3/c16-11-2-1-3-12(8-11)19-13(21)5-7-17-6-4-10-9-18-15(23)20-14(10)22/h1-3,8-9,17H,4-7H2,(H,19,21)(H2,18,20,22,23)
• InChIKey: DHSOKPDFHMKEKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chlorophenyl)-3-{[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)ethyl]amino}propanamide
• IUPAC传统名: N-(3-chlorophenyl)-3-{[2-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)ethyl]amino}propanamide
• 别名: N-(3-chlorophenyl)-3-{[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)ethyl]amino}propanamide

理论计算性质

JChem

• Acid pKa: 10.111134
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -2.5044055
• LogD (pH = 7.4): -1.2414055
• Log P: 0.24964653
• 摩尔折射率: 87.1543 cm^3
• 极化性: 33.016243 Å^3
• 极化表面积: 99.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 0.77
• LOG S: -2.31
• 极化表面积: 106.85 Å^2
• 可自由旋转的化学键: 7