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

• ChemBase编号: 338352
• 分子式: C18H22N2O5
• 平均质量: 346.37768
• 单一同位素质量: 346.15287181
• SMILES: n1c(oc(c1CN1CC(O)CCC1)C)c1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cc(cc2c1OCO2)c1oc(c(n1)CN1CCCC(C1)O)C
• InChI: InChI=1S/C18H22N2O5/c1-11-14(9-20-5-3-4-13(21)8-20)19-18(25-11)12-6-15(22-2)17-16(7-12)23-10-24-17/h6-7,13,21H,3-5,8-10H2,1-2H3
• InChIKey: BAJYRRHKATYMNN-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-ol
• IUPAC传统名: 1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-ol
• 别名: 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: 14.885759
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.61918813
• LogD (pH = 7.4): 1.0309051
• Log P: 1.4033622
• 摩尔折射率: 100.7728 cm^3
• 极化性: 35.82605 Å^3
• 极化表面积: 77.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.79
• LOG S: -2.25
• 极化表面积: 77.19 Å^2
• 可自由旋转的化学键: 4