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

• ChemBase编号: 520371
• 分子式: C19H24N2O5
• 平均质量: 360.40426
• 单一同位素质量: 360.16852188
• SMILES: n1c(oc(c1CN1CC(O)(CCC1)C)C)c1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cc(cc2c1OCO2)c1oc(c(n1)CN1CCCC(C1)(C)O)C
• InChI: InChI=1S/C19H24N2O5/c1-12-14(9-21-6-4-5-19(2,22)10-21)20-18(26-12)13-7-15(23-3)17-16(8-13)24-11-25-17/h7-8,22H,4-6,9-11H2,1-3H3
• InChIKey: KCPNYIYUTPWFPG-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}-3-methylpiperidin-3-ol
• IUPAC传统名: 1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methylpiperidin-3-ol
• 别名: 1-{[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methylpiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.686482
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.63498026
• LogD (pH = 7.4): 1.1051391
• Log P: 1.6839389
• 摩尔折射率: 105.411 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.33
• LOG S: -2.81
• 极化表面积: 77.19 Å^2
• 可自由旋转的化学键: 4