methyl 1-{3-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-1,2-oxazole-5-carbonyl}piperidine-4-carboxylate

• ChemBase编号: 432159
• 分子式: C21H24N2O6
• 平均质量: 400.42506
• 单一同位素质量: 400.1634365
• SMILES: c1(cc(no1)C(Cc1cc2c(OCO2)cc1)C)C(=O)N1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)C(=O)c1onc(c1)C(Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C21H24N2O6/c1-13(9-14-3-4-17-18(10-14)28-12-27-17)16-11-19(29-22-16)20(24)23-7-5-15(6-8-23)21(25)26-2/h3-4,10-11,13,15H,5-9,12H2,1-2H3
• InChIKey: IQKWMEYIRYDKGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{3-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-1,2-oxazole-5-carbonyl}piperidine-4-carboxylate
• IUPAC传统名: methyl 1-{3-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-1,2-oxazole-5-carbonyl}piperidine-4-carboxylate
• 别名: methyl 1-({3-[2-(1,3-benzodioxol-5-yl)-1-methylethyl]-5-isoxazolyl}carbonyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3512874
• LogD (pH = 7.4): 2.3512878
• Log P: 2.3512878
• 摩尔折射率: 103.6561 cm^3
• 极化性: 39.608345 Å^3
• 极化表面积: 91.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.34
• LOG S: -3.9
• 极化表面积: 91.1 Å^2
• 可自由旋转的化学键: 5