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

• ChemBase编号: 523426
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(nc(oc1C)C)C(=O)N(Cc1cn(nc1)c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)c1nc(oc1C)C)C
• InChI: InChI=1S/C18H20N4O3/c1-12-17(20-13(2)25-12)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: IIFQOEPIGCABIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5741949
• LogD (pH = 7.4): 1.574226
• Log P: 1.5742264
• 摩尔折射率: 94.2951 cm^3
• 极化性: 35.56441 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: -0.23
• LOG S: -2.8
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 5