N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 684556
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(nc(oc1)COc1ccc(cc1)OC)C(=O)NC(c1c([nH]nc1C)C)C
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)NC(c1c(C)n[nH]c1C)C
• InChI: InChI=1S/C19H22N4O4/c1-11(18-12(2)22-23-13(18)3)20-19(24)16-9-27-17(21-16)10-26-15-7-5-14(25-4)6-8-15/h5-9,11H,10H2,1-4H3,(H,20,24)(H,22,23)
• InChIKey: JLQGHQBGLZACQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.2300825
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6310475
• LogD (pH = 7.4): 1.6337246
• Log P: 1.6337645
• 摩尔折射率: 99.6965 cm^3
• 极化性: 37.438457 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: 2.22
• LOG S: -4.21
• 极化表面积: 102.27 Å^2
• 可自由旋转的化学键: 6