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

• ChemBase编号: 531051
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: c1(nc(c(o1)C)CN1CCC(CC1)C(O)C)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(ccc(c1C)OC)c1nc(c(o1)C)CN1CCC(CC1)C(O)C
• InChI: InChI=1S/C21H30N2O4/c1-13-19(25-4)7-6-17(20(13)26-5)21-22-18(15(3)27-21)12-23-10-8-16(9-11-23)14(2)24/h6-7,14,16,24H,8-12H2,1-5H3
• InChIKey: ZQKOTKYGIPGWSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.265403
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.33302227
• LogD (pH = 7.4): 2.0500617
• Log P: 2.5556517
• 摩尔折射率: 115.9679 cm^3
• 极化性: 41.298386 Å^3
• 极化表面积: 67.96 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: 6
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.29
• 极化表面积: 67.96 Å^2
• 可自由旋转的化学键: 6