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

• ChemBase编号: 582649
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(C(=O)N(Cc2cn(nc2)c2cc(OC)ccc2)C)c(onc1C)C
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)c1c(C)noc1C)C
• InChI: InChI=1S/C18H20N4O3/c1-12-17(13(2)25-20-12)18(23)21(3)10-14-9-19-22(11-14)15-6-5-7-16(8-15)24-4/h5-9,11H,10H2,1-4H3
• InChIKey: PQOBCXAVPGBQPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6192949
• LogD (pH = 7.4): 1.6193349
• Log P: 1.6193355
• 摩尔折射率: 95.5505 cm^3
• 极化性: 35.56065 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: 0.51
• LOG S: -2.12
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 5