N-{[5-(4-fluorophenyl)furan-2-yl]methyl}-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 506004
• 分子式: C18H16FN3O4
• 平均质量: 357.3357432
• 单一同位素质量: 357.11248423
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCc1oc(cc1)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)c1ccc(o1)CNC(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C18H16FN3O4/c1-21-14(9-16(23)22(2)18(21)25)17(24)20-10-13-7-8-15(26-13)11-3-5-12(19)6-4-11/h3-9H,10H2,1-2H3,(H,20,24)
• InChIKey: FELPMJOYGYYWNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(4-fluorophenyl)furan-2-yl]methyl}-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-{[5-(4-fluorophenyl)furan-2-yl]methyl}-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-{[5-(4-fluorophenyl)-2-furyl]methyl}-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.181012
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1310692
• LogD (pH = 7.4): 1.1310686
• Log P: 1.1310693
• 摩尔折射率: 92.0205 cm^3
• 极化性: 35.244137 Å^3
• 极化表面积: 82.86 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: 1
• Log P: 2.17
• LOG S: -3.66
• 极化表面积: 86.24 Å^2
• 可自由旋转的化学键: 4