N-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(2-methoxy-4-methylphenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 397809
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: c1(c(nn(c1)C)C)C(NC(=O)c1nc(oc1)COc1c(cc(cc1)C)OC)C
• Canonical SMILES: COc1cc(C)ccc1OCc1occ(n1)C(=O)NC(c1cn(nc1C)C)C
• InChI: InChI=1S/C20H24N4O4/c1-12-6-7-17(18(8-12)26-5)27-11-19-22-16(10-28-19)20(25)21-13(2)15-9-24(4)23-14(15)3/h6-10,13H,11H2,1-5H3,(H,21,25)
• InChIKey: PSBGPXHZVKENQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(2-methoxy-4-methylphenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-(2-methoxy-4-methylphenoxymethyl)-1,3-oxazole-4-carboxamide
• 别名: N-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[(2-methoxy-4-methylphenoxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.218541
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0706227
• LogD (pH = 7.4): 2.0712862
• Log P: 2.0713007
• 摩尔折射率: 114.804 cm^3
• 极化性: 39.19657 Å^3
• 极化表面积: 91.41 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: 7
• 质子供体: 1
• Log P: 2.17
• LOG S: -5.34
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 6