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

• ChemBase编号: 451187
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(nc(c(o1)C)Cn1ncc(c1)CCO)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: OCCc1cnn(c1)Cc1nc(oc1C)c1ccc(c(c1C)C)OC
• InChI: InChI=1S/C19H23N3O3/c1-12-13(2)18(24-4)6-5-16(12)19-21-17(14(3)25-19)11-22-10-15(7-8-23)9-20-22/h5-6,9-10,23H,7-8,11H2,1-4H3
• InChIKey: GZRFKEFZEQLNTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-pyrazol-4-yl)ethan-1-ol
• IUPAC传统名: 2-(1-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrazol-4-yl)ethanol
• 别名: 2-(1-{[2-(4-methoxy-2,3-dimethylphenyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.763657
• LogD (pH = 7.4): 2.7637556
• Log P: 2.7637568
• 摩尔折射率: 118.129 cm^3
• 极化性: 36.78133 Å^3
• 极化表面积: 73.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.92
• 极化表面积: 73.31 Å^2
• 可自由旋转的化学键: 6