N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-methoxy-4-methylphenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 672868
• 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([nH]nc1C)C
• Canonical SMILES: COc1cc(C)ccc1OCc1occ(n1)C(=O)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H22N4O4/c1-11-5-6-16(17(7-11)25-4)26-10-18-21-15(9-27-18)19(24)20-8-14-12(2)22-23-13(14)3/h5-7,9H,8,10H2,1-4H3,(H,20,24)(H,22,23)
• InChIKey: VSEVZKZROZXGER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-methoxy-4-methylphenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-methoxy-4-methylphenoxymethyl)-1,3-oxazole-4-carboxamide
• 别名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-[(2-methoxy-4-methylphenoxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.499069
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7277838
• LogD (pH = 7.4): 1.7305721
• Log P: 1.730611
• 摩尔折射率: 100.3189 cm^3
• 极化性: 37.366592 Å^3
• 极化表面积: 102.27 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: 6
• 质子供体: 2
• Log P: 2.06
• LOG S: -4.7
• 极化表面积: 102.27 Å^2
• 可自由旋转的化学键: 6