N-{[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl}-2,4-dimethylpyrimidine-5-carboxamide

• ChemBase编号: 628229
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: c1(C(=O)NCc2noc(c2)c2cc(OC)ccc2)c(nc(nc1)C)C
• Canonical SMILES: COc1cccc(c1)c1onc(c1)CNC(=O)c1cnc(nc1C)C
• InChI: InChI=1S/C18H18N4O3/c1-11-16(10-19-12(2)21-11)18(23)20-9-14-8-17(25-22-14)13-5-4-6-15(7-13)24-3/h4-8,10H,9H2,1-3H3,(H,20,23)
• InChIKey: CMJCYOHHFMYMEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl}-2,4-dimethylpyrimidine-5-carboxamide
• IUPAC传统名: N-{[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl}-2,4-dimethylpyrimidine-5-carboxamide
• 别名: N-{[5-(3-methoxyphenyl)isoxazol-3-yl]methyl}-2,4-dimethylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.329462
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4531064
• LogD (pH = 7.4): 1.4533626
• Log P: 1.4533664
• 摩尔折射率: 92.9226 cm^3
• 极化性: 35.7973 Å^3
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.42
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 5