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

• ChemBase编号: 544227
• 分子式: C19H24N2O5
• 平均质量: 360.40426
• 单一同位素质量: 360.16852188
• SMILES: n1c(oc(c1CN1CC(CO)CCC1)C)c1cc2c(c(c1)OC)OCO2
• Canonical SMILES: OCC1CCCN(C1)Cc1nc(oc1C)c1cc(OC)c2c(c1)OCO2
• InChI: InChI=1S/C19H24N2O5/c1-12-15(9-21-5-3-4-13(8-21)10-22)20-19(26-12)14-6-16(23-2)18-17(7-14)24-11-25-18/h6-7,13,22H,3-5,8-11H2,1-2H3
• InChIKey: HWBFHIZXZFHYGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.431445
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.88180137
• LogD (pH = 7.4): 0.86058027
• Log P: 1.4481167
• 摩尔折射率: 105.7128 cm^3
• 极化性: 37.661285 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: 1.97
• LOG S: -2.5
• 极化表面积: 77.19 Å^2
• 可自由旋转的化学键: 5