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

• ChemBase编号: 319629
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(nc(c(o1)C)Cn1ncc(c1)CCO)c1c(ccc(c1)OC)OC
• Canonical SMILES: OCCc1cnn(c1)Cc1nc(oc1C)c1cc(OC)ccc1OC
• InChI: InChI=1S/C18H21N3O4/c1-12-16(11-21-10-13(6-7-22)9-19-21)20-18(25-12)15-8-14(23-2)4-5-17(15)24-3/h4-5,8-10,22H,6-7,11H2,1-3H3
• InChIKey: OXSJVPWIJIBDCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-pyrazol-4-yl)ethan-1-ol
• IUPAC传统名: 2-(1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrazol-4-yl)ethanol
• 别名: 2-(1-{[2-(2,5-dimethoxyphenyl)-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): 1.579146
• LogD (pH = 7.4): 1.5792415
• Log P: 1.5792427
• 摩尔折射率: 114.5098 cm^3
• 极化性: 35.794964 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: 1.47
• LOG S: -2.96
• 极化表面积: 82.54 Å^2
• 可自由旋转的化学键: 7