N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 851650
• 分子式: C20H20FN3O4
• 平均质量: 385.3889032
• 单一同位素质量: 385.14378436
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCCC(c1occc1)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)C(c1ccco1)CCNC(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C20H20FN3O4/c1-23-16(12-18(25)24(2)20(23)27)19(26)22-10-9-15(17-4-3-11-28-17)13-5-7-14(21)8-6-13/h3-8,11-12,15H,9-10H2,1-2H3,(H,22,26)
• InChIKey: GNADZRPCNBBFGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.191602
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6399418
• LogD (pH = 7.4): 1.6399419
• Log P: 1.6399419
• 摩尔折射率: 101.0834 cm^3
• 极化性: 37.609848 Å^3
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.2
• 极化表面积: 86.24 Å^2
• 可自由旋转的化学键: 6