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

• ChemBase编号: 684713
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: c1(noc(c1)CNC(=O)c1cnc(nc1)CC)c1c(OC)cccc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCc1onc(c1)c1ccccc1OC
• InChI: InChI=1S/C18H18N4O3/c1-3-17-19-9-12(10-20-17)18(23)21-11-13-8-15(22-25-13)14-6-4-5-7-16(14)24-2/h4-10H,3,11H2,1-2H3,(H,21,23)
• InChIKey: ILAVQDRRHWEPJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.864834
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1295984
• LogD (pH = 7.4): 2.1296096
• Log P: 2.129611
• 摩尔折射率: 93.1082 cm^3
• 极化性: 35.874393 Å^3
• 极化表面积: 90.14 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: 6
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.26
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6