3-[(4-methoxyphenyl)methyl]-N-[1-(trimethyl-1H-pyrazol-4-yl)ethyl]-1,2-oxazole-5-carboxamide

• ChemBase编号: 344026
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(c(nn(c1C)C)C)C(NC(=O)c1cc(no1)Cc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)Cc1noc(c1)C(=O)NC(c1c(C)nn(c1C)C)C
• InChI: InChI=1S/C20H24N4O3/c1-12(19-13(2)22-24(4)14(19)3)21-20(25)18-11-16(23-27-18)10-15-6-8-17(26-5)9-7-15/h6-9,11-12H,10H2,1-5H3,(H,21,25)
• InChIKey: MGKXJJULBCGILX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.4753685
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0379891
• LogD (pH = 7.4): 2.0399296
• Log P: 2.039987
• 摩尔折射率: 114.8052 cm^3
• 极化性: 38.41644 Å^3
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.46
• LOG S: -5.44
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 5