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

• ChemBase编号: 557444
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(C(=O)N(Cc2n[nH]c(c2)COC)C)c(noc1C)c1ccccc1
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)c1c(C)onc1c1ccccc1)C
• InChI: InChI=1S/C18H20N4O3/c1-12-16(17(21-25-12)13-7-5-4-6-8-13)18(23)22(2)10-14-9-15(11-24-3)20-19-14/h4-9H,10-11H2,1-3H3,(H,19,20)
• InChIKey: JMKFRIKNYFLKGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: -0.33
• LOG S: -2.71

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.775921
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7742884
• LogD (pH = 7.4): 1.7743092
• Log P: 1.7743275
• 摩尔折射率: 95.5081 cm^3
• 极化性: 36.323524 Å^3
• 极化表面积: 84.25 Å^2