N-[2-(4-fluorobenzenesulfonyl)ethyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 720601
• 分子式: C15H16FN3O5S
• 平均质量: 369.3680432
• 单一同位素质量: 369.07946985
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCCS(=O)(=O)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)CCNC(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C15H16FN3O5S/c1-18-12(9-13(20)19(2)15(18)22)14(21)17-7-8-25(23,24)11-5-3-10(16)4-6-11/h3-6,9H,7-8H2,1-2H3,(H,17,21)
• InChIKey: NFIJKXRJWAVLER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorobenzenesulfonyl)ethyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[2-(4-fluorobenzenesulfonyl)ethyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-{2-[(4-fluorophenyl)sulfonyl]ethyl}-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.778417
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4266585
• LogD (pH = 7.4): -0.4266585
• Log P: -0.42665836
• 摩尔折射率: 87.5993 cm^3
• 极化性: 33.59389 Å^3
• 极化表面积: 103.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.5
• 极化表面积: 107.24 Å^2
• 可自由旋转的化学键: 5