2-(1-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-pyrazol-4-yl)ethan-1-ol

• ChemBase编号: 376869
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(nc(c(o1)C)Cn1ncc(c1)CCO)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: OCCc1cnn(c1)Cc1nc(oc1C)c1ccc(c(c1OC)C)OC
• InChI: InChI=1S/C19H23N3O4/c1-12-17(24-3)6-5-15(18(12)25-4)19-21-16(13(2)26-19)11-22-10-14(7-8-23)9-20-22/h5-6,9-10,23H,7-8,11H2,1-4H3
• InChIKey: ZSTMOSDZXJBHTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-pyrazol-4-yl)ethan-1-ol
• IUPAC传统名: 2-(1-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrazol-4-yl)ethanol
• 别名: 2-(1-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-pyrazol-4-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.740971
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.092567
• LogD (pH = 7.4): 2.0926628
• Log P: 2.0926642
• 摩尔折射率: 119.551 cm^3
• 极化性: 37.555176 Å^3
• 极化表面积: 82.54 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: 1
• Log P: 1.76
• LOG S: -3.31
• 极化表面积: 82.54 Å^2
• 可自由旋转的化学键: 7