N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-3-(2-phenylethyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 619295
• 分子式: C24H24N4O3
• 平均质量: 416.47236
• 单一同位素质量: 416.18484065
• SMILES: c1(C(=O)N(Cc2cn(nc2)c2cc(OC)ccc2)C)onc(c1)CCc1ccccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)c1onc(c1)CCc1ccccc1)C
• InChI: InChI=1S/C24H24N4O3/c1-27(16-19-15-25-28(17-19)21-9-6-10-22(14-21)30-2)24(29)23-13-20(26-31-23)12-11-18-7-4-3-5-8-18/h3-10,13-15,17H,11-12,16H2,1-2H3
• InChIKey: XAIIIRQIFPZGBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6186516
• LogD (pH = 7.4): 3.6186833
• Log P: 3.6186838
• 摩尔折射率: 119.6012 cm^3
• 极化性: 45.14174 Å^3
• 极化表面积: 73.39 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: 6
• 质子供体: 0
• Log P: 3.81
• LOG S: -5.5
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 7