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

• ChemBase编号: 618966
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: c1(C(=O)N(Cc2cn(nc2)c2cc(OC)ccc2)C)c(nco1)C
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)c1ocnc1C)C
• InChI: InChI=1S/C17H18N4O3/c1-12-16(24-11-18-12)17(22)20(2)9-13-8-19-21(10-13)14-5-4-6-15(7-14)23-3/h4-8,10-11H,9H2,1-3H3
• InChIKey: ITXCXLDRWQXXII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9170898
• LogD (pH = 7.4): 0.9171209
• Log P: 0.9171213
• 摩尔折射率: 89.5457 cm^3
• 极化性: 33.802303 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.09
• LOG S: -2.97
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 5