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

• ChemBase编号: 563210
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: c1(nc(c(o1)C)CN1CCC(CC1)CCO)c1c(ccc(c1)OC)OC
• Canonical SMILES: OCCC1CCN(CC1)Cc1nc(oc1C)c1cc(OC)ccc1OC
• InChI: InChI=1S/C20H28N2O4/c1-14-18(13-22-9-6-15(7-10-22)8-11-23)21-20(26-14)17-12-16(24-2)4-5-19(17)25-3/h4-5,12,15,23H,6-11,13H2,1-3H3
• InChIKey: DMURCYIUFFZATD-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}piperidin-4-yl)ethan-1-ol
• IUPAC传统名: 2-(1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)ethanol
• 别名: 2-(1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)ethanol

理论计算性质

JChem

• Acid pKa: 17.086569
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.41715327
• LogD (pH = 7.4): 1.3392999
• Log P: 1.9922702
• 摩尔折射率: 111.1859 cm^3
• 极化性: 39.535458 Å^3
• 极化表面积: 67.96 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: 2.32
• LOG S: -2.8
• 极化表面积: 67.96 Å^2
• 可自由旋转的化学键: 7