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

• ChemBase编号: 833101
• 分子式: C21H28N2O5
• 平均质量: 388.45742
• 单一同位素质量: 388.19982201
• SMILES: n1c(oc(c1CN1CC(C(O)(C)C)CCC1)C)c1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cc(cc2c1OCO2)c1oc(c(n1)CN1CCCC(C1)C(O)(C)C)C
• InChI: InChI=1S/C21H28N2O5/c1-13-16(11-23-7-5-6-15(10-23)21(2,3)24)22-20(28-13)14-8-17(25-4)19-18(9-14)26-12-27-19/h8-9,15,24H,5-7,10-12H2,1-4H3
• InChIKey: SIMDAFFJBFLSRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0288
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.53701663
• LogD (pH = 7.4): 1.2363927
• Log P: 2.1452684
• 摩尔折射率: 114.7698 cm^3
• 极化性: 41.33448 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: 2.67
• LOG S: -3.3
• 极化表面积: 77.19 Å^2
• 可自由旋转的化学键: 5