N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

• ChemBase编号: 383600
• 分子式: C15H16FN3O4
• 平均质量: 321.3036432
• 单一同位素质量: 321.11248423
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)NC(c1cc(c(cc1)O)F)C)C
• Canonical SMILES: O=C(Cc1c[nH]c(=O)n(c1=O)C)NC(c1ccc(c(c1)F)O)C
• InChI: InChI=1S/C15H16FN3O4/c1-8(9-3-4-12(20)11(16)5-9)18-13(21)6-10-7-17-15(23)19(2)14(10)22/h3-5,7-8,20H,6H2,1-2H3,(H,17,23)(H,18,21)
• InChIKey: IYSPBEORSMNXNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide
• IUPAC传统名: N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)acetamide
• 别名: N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 8.392302
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.2846287
• LogD (pH = 7.4): 0.24338803
• Log P: 0.28518066
• 摩尔折射率: 79.4371 cm^3
• 极化性: 29.979942 Å^3
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.7
• LOG S: -1.56
• 极化表面积: 104.19 Å^2
• 可自由旋转的化学键: 4