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

• ChemBase编号: 386333
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: c1(noc(c1)COc1cc(OC)ccc1)C(=O)NCCc1nc(cc(n1)C)C
• Canonical SMILES: COc1cccc(c1)OCc1onc(c1)C(=O)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C20H22N4O4/c1-13-9-14(2)23-19(22-13)7-8-21-20(25)18-11-17(28-24-18)12-27-16-6-4-5-15(10-16)26-3/h4-6,9-11H,7-8,12H2,1-3H3,(H,21,25)
• InChIKey: BWBSLCOEFXZAJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.175157
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9033009
• LogD (pH = 7.4): 1.904046
• Log P: 1.9040623
• 摩尔折射率: 103.1896 cm^3
• 极化性: 38.844456 Å^3
• 极化表面积: 99.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.06
• LOG S: -5.31
• 极化表面积: 99.37 Å^2
• 可自由旋转的化学键: 7