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

• ChemBase编号: 372331
• 分子式: C19H24FN3O3
• 平均质量: 361.4105632
• 单一同位素质量: 361.18016986
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)NCC1(c2cc(F)ccc2)CCOCC1
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)NCC1(CCOCC1)c1cccc(c1)F
• InChI: InChI=1S/C19H24FN3O3/c1-12-16(13(2)23-18(25)22-12)17(24)21-11-19(6-8-26-9-7-19)14-4-3-5-15(20)10-14/h3-5,10,12H,6-9,11H2,1-2H3,(H,21,24)(H2,22,23,25)
• InChIKey: SGLAICCRUMOMHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-4,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
• 别名: N-{[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}-4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.664199
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.629628
• LogD (pH = 7.4): 0.6296268
• Log P: 0.6296289
• 摩尔折射率: 96.7741 cm^3
• 极化性: 36.526386 Å^3
• 极化表面积: 79.46 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: 3
• 质子供体: 3
• Log P: 1.9
• LOG S: -3.46
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 4