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

• ChemBase编号: 831107
• 分子式: C15H16FN3O4
• 平均质量: 321.3036432
• 单一同位素质量: 321.11248423
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NC(c1cc(c(cc1)O)F)C)C
• Canonical SMILES: CC(c1ccc(c(c1)F)O)NC(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C15H16FN3O4/c1-8(9-4-5-12(20)10(16)6-9)17-14(22)11-7-13(21)19(3)15(23)18(11)2/h4-8,20H,1-3H3,(H,17,22)
• InChIKey: WJFXPBWJOKBNOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.39526
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.61605746
• LogD (pH = 7.4): 0.5751098
• Log P: 0.6166058
• 摩尔折射率: 81.0156 cm^3
• 极化性: 29.97994 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.01
• LOG S: -1.83
• 极化表面积: 93.33 Å^2
• 可自由旋转的化学键: 3