2-(4-methoxyphenoxymethyl)-N-[1-(trimethyl-1H-pyrazol-4-yl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 827736
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: c1(c(nn(c1C)C)C)C(NC(=O)c1nc(oc1)COc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)NC(c1c(C)nn(c1C)C)C
• InChI: InChI=1S/C20H24N4O4/c1-12(19-13(2)23-24(4)14(19)3)21-20(25)17-10-28-18(22-17)11-27-16-8-6-15(26-5)7-9-16/h6-10,12H,11H2,1-5H3,(H,21,25)
• InChIKey: YIUOBUVERIKCFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenoxymethyl)-N-[1-(trimethyl-1H-pyrazol-4-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(4-methoxyphenoxymethyl)-N-[1-(trimethylpyrazol-4-yl)ethyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(4-methoxyphenoxy)methyl]-N-[1-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.230518
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7554435
• LogD (pH = 7.4): 1.7574097
• Log P: 1.7574406
• 摩尔折射率: 114.9125 cm^3
• 极化性: 39.19303 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: 2.24
• LOG S: -4.73
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 6