4-ethyl-N-{[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 664966
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: C1(=C(NC(=O)NC1CC)C)C(=O)NCc1cc(no1)c1c(OC)cccc1
• Canonical SMILES: CCC1NC(=O)NC(=C1C(=O)NCc1onc(c1)c1ccccc1OC)C
• InChI: InChI=1S/C19H22N4O4/c1-4-14-17(11(2)21-19(25)22-14)18(24)20-10-12-9-15(23-27-12)13-7-5-6-8-16(13)26-3/h5-9,14H,4,10H2,1-3H3,(H,20,24)(H2,21,22,25)
• InChIKey: FCKQSDDEWCEXRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-N-{[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: 4-ethyl-N-{[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
• 别名: 4-ethyl-N-{[3-(2-methoxyphenyl)isoxazol-5-yl]methyl}-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.617085
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.960281
• LogD (pH = 7.4): 0.9602794
• Log P: 0.9602817
• 摩尔折射率: 100.4546 cm^3
• 极化性: 38.952057 Å^3
• 极化表面积: 105.49 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: 5
• 质子供体: 3
• Log P: 1.23
• LOG S: -2.95
• 极化表面积: 105.49 Å^2
• 可自由旋转的化学键: 6