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

• ChemBase编号: 356571
• 分子式: C21H24N4O4
• 平均质量: 396.43966
• 单一同位素质量: 396.17975527
• SMILES: c1(noc(c1)COc1c(cc(cc1)C)OC)C(=O)NCCc1nc(cc(n1)C)C
• Canonical SMILES: COc1cc(C)ccc1OCc1onc(c1)C(=O)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C21H24N4O4/c1-13-5-6-18(19(9-13)27-4)28-12-16-11-17(25-29-16)21(26)22-8-7-20-23-14(2)10-15(3)24-20/h5-6,9-11H,7-8,12H2,1-4H3,(H,22,26)
• InChIKey: WBSLNVQJZJYNLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.175152
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.403108
• LogD (pH = 7.4): 2.403853
• Log P: 2.4038692
• 摩尔折射率: 108.2308 cm^3
• 极化性: 40.60429 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: 2.21
• LOG S: -5.96
• 极化表面积: 99.37 Å^2
• 可自由旋转的化学键: 7