5-benzoyl-6-chloro-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 80068
• 分子式: C13H11ClN2O3
• 平均质量: 278.69104
• 单一同位素质量: 278.0458199
• SMILES: n1(c(c(c(=O)n(c1=O)C)C(=O)c1ccccc1)Cl)C
• Canonical SMILES: O=C(c1c(Cl)n(C)c(=O)n(c1=O)C)c1ccccc1
• InChI: InChI=1S/C13H11ClN2O3/c1-15-11(14)9(12(18)16(2)13(15)19)10(17)8-6-4-3-5-7-8/h3-7H,1-2H3
• InChIKey: UERWFHMCHQGBAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzoyl-6-chloro-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-benzoyl-6-chloro-1,3-dimethylpyrimidine-2,4-dione
• 别名: 5-benzoyl-6-chloro-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

登记号

• MDL号: MFCD00276345
• PubChem SID: 162067188
• PubChem CID: 2775770

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6028545
• LogD (pH = 7.4): 1.6028545
• Log P: 1.6028545
• 摩尔折射率: 80.5043 cm^3
• 极化性: 26.635164 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true