N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-5-(phenoxymethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 533599
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(noc(c1)COc1ccccc1)C(=O)NCCc1nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)CCNC(=O)c1noc(c1)COc1ccccc1
• InChI: InChI=1S/C19H20N4O3/c1-13-10-14(2)22-18(21-13)8-9-20-19(24)17-11-16(26-23-17)12-25-15-6-4-3-5-7-15/h3-7,10-11H,8-9,12H2,1-2H3,(H,20,24)
• InChIKey: VWJHNWIQPMRUAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-5-(phenoxymethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-5-(phenoxymethyl)-1,2-oxazole-3-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-5-(phenoxymethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.175157
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0993848
• LogD (pH = 7.4): 2.1001303
• Log P: 2.1001465
• 摩尔折射率: 96.7264 cm^3
• 极化性: 36.305183 Å^3
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.98
• LOG S: -5.45
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7