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

• ChemBase编号: 362254
• 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)NC(c1cn(nc1)C)C
• Canonical SMILES: COc1cc(C)ccc1OCc1occ(n1)C(=O)NC(c1cnn(c1)C)C
• InChI: InChI=1S/C19H22N4O4/c1-12-5-6-16(17(7-12)25-4)26-11-18-22-15(10-27-18)19(24)21-13(2)14-8-20-23(3)9-14/h5-10,13H,11H2,1-4H3,(H,21,24)
• InChIKey: LFZCMSAJWQXRPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.224171
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9398538
• LogD (pH = 7.4): 1.9399238
• Log P: 1.9399306
• 摩尔折射率: 110.2125 cm^3
• 极化性: 37.441517 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

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.95
• LOG S: -4.89
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 6