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

• ChemBase编号: 755557
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c1(nc(c(o1)C)CN1CCN(CC1)CCO)c1cc(c(cc1C)OC)C
• Canonical SMILES: OCCN1CCN(CC1)Cc1nc(oc1C)c1cc(C)c(cc1C)OC
• InChI: InChI=1S/C20H29N3O3/c1-14-12-19(25-4)15(2)11-17(14)20-21-18(16(3)26-20)13-23-7-5-22(6-8-23)9-10-24/h11-12,24H,5-10,13H2,1-4H3
• InChIKey: PWYCEPILNOKAST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)ethanol
• 别名: 2-(4-{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)ethanol

理论计算性质

Provided by Chembridge

• Log P: 2.34
• LOG S: -2.81
• 极化表面积: 61.97 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1

JChem

• 摩尔折射率: 113.9272 cm^3
• 极化性: 40.223072 Å^3
• 极化表面积: 61.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.593098
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.06323764
• LogD (pH = 7.4): 1.750981
• Log P: 2.1885264