1-[2-({[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl}amino)-4-methylpyrimidin-5-yl]ethan-1-one

• ChemBase编号: 489697
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: c1(c(nc(nc1)NCc1noc(c1)c1ccc(cc1)OC)C)C(=O)C
• Canonical SMILES: COc1ccc(cc1)c1onc(c1)CNc1ncc(c(n1)C)C(=O)C
• InChI: InChI=1S/C18H18N4O3/c1-11-16(12(2)23)10-20-18(21-11)19-9-14-8-17(25-22-14)13-4-6-15(24-3)7-5-13/h4-8,10H,9H2,1-3H3,(H,19,20,21)
• InChIKey: UMHXBOKZXVDBNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl}amino)-4-methylpyrimidin-5-yl]ethan-1-one
• IUPAC传统名: 1-[2-({[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl}amino)-4-methylpyrimidin-5-yl]ethanone
• 别名: 1-[2-({[5-(4-methoxyphenyl)isoxazol-3-yl]methyl}amino)-4-methylpyrimidin-5-yl]ethanone

理论计算性质

JChem

• Acid pKa: 13.471106
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4685541
• LogD (pH = 7.4): 1.4703398
• Log P: 1.4703629
• 摩尔折射率: 94.8657 cm^3
• 极化性: 36.0677 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: 1.49
• LOG S: -3.49
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6