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

• ChemBase编号: 456950
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(nc(c(o1)C)Cn1ncc(c1)CCO)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: OCCc1cnn(c1)Cc1nc(oc1C)c1ccc(c2c1cccc2)OC
• InChI: InChI=1S/C21H21N3O3/c1-14-19(13-24-12-15(9-10-25)11-22-24)23-21(27-14)18-7-8-20(26-2)17-6-4-3-5-16(17)18/h3-8,11-12,25H,9-10,13H2,1-2H3
• InChIKey: RNZBKZSCFACSAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-pyrazol-4-yl)ethan-1-ol
• IUPAC传统名: 2-(1-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrazol-4-yl)ethanol
• 别名: 2-(1-{[2-(4-methoxy-1-naphthyl)-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): 2.7262921
• LogD (pH = 7.4): 2.7263894
• Log P: 2.7263908
• 摩尔折射率: 124.4968 cm^3
• 极化性: 40.76423 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: 2.92
• LOG S: -4.34
• 极化表面积: 73.31 Å^2
• 可自由旋转的化学键: 6