2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-(1-propylpiperidin-3-yl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 344089
• 分子式: C20H25N3O5
• 平均质量: 387.4296
• 单一同位素质量: 387.17942092
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)NC1CN(CCC1)CCC
• Canonical SMILES: CCCN1CCCC(C1)NC(=O)c1coc(n1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H25N3O5/c1-2-7-23-8-3-4-14(10-23)21-20(24)16-11-26-19(22-16)12-25-15-5-6-17-18(9-15)28-13-27-17/h5-6,9,11,14H,2-4,7-8,10,12-13H2,1H3,(H,21,24)
• InChIKey: KSHFWMSQMAWTKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-(1-propylpiperidin-3-yl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-(1-propylpiperidin-3-yl)-1,3-oxazole-4-carboxamide
• 别名: 2-[(1,3-benzodioxol-5-yloxy)methyl]-N-(1-propylpiperidin-3-yl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.320764
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.60765034
• LogD (pH = 7.4): 1.1661988
• Log P: 2.0020452
• 摩尔折射率: 101.0431 cm^3
• 极化性: 39.31364 Å^3
• 极化表面积: 86.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.42
• 极化表面积: 86.06 Å^2
• 可自由旋转的化学键: 7