{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine

• ChemBase编号: 750065
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c1(ncc(cn1)CN(Cc1nocc1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ncc(cn1)CN(Cc1nocc1)C
• InChI: InChI=1S/C17H18N4O2/c1-21(12-15-7-8-23-20-15)11-13-9-18-17(19-10-13)14-3-5-16(22-2)6-4-14/h3-10H,11-12H2,1-2H3
• InChIKey: LKWQQWNBRRNLJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine
• IUPAC传统名: {[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine
• 别名: (isoxazol-3-ylmethyl){[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9441297
• LogD (pH = 7.4): 2.4689105
• Log P: 2.4821177
• 摩尔折射率: 98.6717 cm^3
• 极化性: 33.948524 Å^3
• 极化表面积: 64.28 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: 0
• Log P: 1.97
• LOG S: -2.14
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 6