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

• ChemBase编号: 710883
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(c(nn(c1)C)C)C(NC(=O)c1nc(oc1)COc1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)OCc1occ(n1)C(=O)NC(c1cn(nc1C)C)C
• InChI: InChI=1S/C19H22N4O4/c1-12(16-9-23(3)22-13(16)2)20-19(24)17-10-27-18(21-17)11-26-15-7-5-6-14(8-15)25-4/h5-10,12H,11H2,1-4H3,(H,20,24)
• InChIKey: VVHZAHUIWZODBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.218545
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5572011
• LogD (pH = 7.4): 1.5578649
• Log P: 1.5578793
• 摩尔折射率: 109.7628 cm^3
• 极化性: 37.437454 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: 2.02
• LOG S: -4.69
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 6