3-ethyl-1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-ol

• ChemBase编号: 324482
• 分子式: C20H26N2O5
• 平均质量: 374.43084
• 单一同位素质量: 374.18417194
• SMILES: n1c(oc(c1CN1CC(O)(CCC1)CC)C)c1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cc(cc2c1OCO2)c1oc(c(n1)CN1CCCC(C1)(O)CC)C
• InChI: InChI=1S/C20H26N2O5/c1-4-20(23)6-5-7-22(11-20)10-15-13(2)27-19(21-15)14-8-16(24-3)18-17(9-14)25-12-26-18/h8-9,23H,4-7,10-12H2,1-3H3
• InChIKey: RHSUPNMQIFFKSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-ol
• IUPAC传统名: 3-ethyl-1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-ol
• 别名: 3-ethyl-1-{[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.418883
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.2887064
• LogD (pH = 7.4): 1.4784107
• Log P: 2.2064612
• 摩尔折射率: 109.935 cm^3
• 极化性: 39.497463 Å^3
• 极化表面积: 77.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.86
• LOG S: -3.36
• 极化表面积: 77.19 Å^2
• 可自由旋转的化学键: 5