N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-methoxy-4-methylphenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 534094
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(nc(oc1)COc1c(cc(cc1)C)OC)C(=O)NCc1c(nn(c1)C)C
• Canonical SMILES: COc1cc(C)ccc1OCc1occ(n1)C(=O)NCc1cn(nc1C)C
• InChI: InChI=1S/C19H22N4O4/c1-12-5-6-16(17(7-12)25-4)26-11-18-21-15(10-27-18)19(24)20-8-14-9-23(3)22-13(14)2/h5-7,9-10H,8,11H2,1-4H3,(H,20,24)
• InChIKey: XUPPSGVDWOGCPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-methoxy-4-methylphenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(2-methoxy-4-methylphenoxymethyl)-1,3-oxazole-4-carboxamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-[(2-methoxy-4-methylphenoxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.86
• LOG S: -4.78
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.6540176
• LogD (pH = 7.4): 1.654709
• Log P: 1.6547257
• 摩尔折射率: 110.3852 cm^3
• 极化性: 37.36471 Å^3
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.092552
• 质子受体: 5