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

• ChemBase编号: 573468
• 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)CN1C(CCO)CCCC1)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: OCCC1CCCCN1Cc1nc(oc1C)c1ccc(c(c1OC)C)OC
• InChI: InChI=1S/C21H30N2O4/c1-14-19(25-3)9-8-17(20(14)26-4)21-22-18(15(2)27-21)13-23-11-6-5-7-16(23)10-12-24/h8-9,16,24H,5-7,10-13H2,1-4H3
• InChIKey: BCGWMMDBAIJEJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.924108
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.08740716
• LogD (pH = 7.4): 1.8590255
• Log P: 2.6404073
• 摩尔折射率: 115.9767 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.79
• LOG S: -3.01
• 极化表面积: 67.96 Å^2
• 可自由旋转的化学键: 5