3-(2-chlorophenyl)-5-methyl-N-[(6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-1,2-oxazole-4-carboxamide

• ChemBase编号: 386876
• 分子式: C16H13ClN4O3
• 平均质量: 344.75242
• 单一同位素质量: 344.06761798
• SMILES: c1(c(C(=O)NCc2cc(=O)[nH]cn2)c(on1)C)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1c(C)onc1c1ccccc1Cl)NCc1nc[nH]c(=O)c1
• InChI: InChI=1S/C16H13ClN4O3/c1-9-14(15(21-24-9)11-4-2-3-5-12(11)17)16(23)18-7-10-6-13(22)20-8-19-10/h2-6,8H,7H2,1H3,(H,18,23)(H,19,20,22)
• InChIKey: MZQZTCXLMVUPBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-5-methyl-N-[(6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-1,2-oxazole-4-carboxamide
• IUPAC传统名: 3-(2-chlorophenyl)-5-methyl-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]-1,2-oxazole-4-carboxamide
• 别名: 3-(2-chlorophenyl)-5-methyl-N-[(6-oxo-1,6-dihydropyrimidin-4-yl)methyl]isoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.422288
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.364696
• LogD (pH = 7.4): 1.3611103
• Log P: 1.3647465
• 摩尔折射率: 90.1545 cm^3
• 极化性: 33.973633 Å^3
• 极化表面积: 96.59 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: 5
• 质子供体: 2
• Log P: 0.22
• LOG S: -3.21
• 极化表面积: 100.88 Å^2
• 可自由旋转的化学键: 4