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

• ChemBase编号: 461000
• 分子式: C19H22FN3O4
• 平均质量: 375.3940832
• 单一同位素质量: 375.15943442
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCC1(c2cc(F)ccc2)CCOCC1)C
• Canonical SMILES: Fc1cccc(c1)C1(CCOCC1)CNC(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C19H22FN3O4/c1-22-15(11-16(24)23(2)18(22)26)17(25)21-12-19(6-8-27-9-7-19)13-4-3-5-14(20)10-13/h3-5,10-11H,6-9,12H2,1-2H3,(H,21,25)
• InChIKey: JWARNSSLHHIYRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.469623
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7127144
• LogD (pH = 7.4): 0.7127147
• Log P: 0.7127147
• 摩尔折射率: 97.7899 cm^3
• 极化性: 36.651535 Å^3
• 极化表面积: 78.95 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: 1.44
• LOG S: -3.17
• 极化表面积: 82.33 Å^2
• 可自由旋转的化学键: 4