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

• ChemBase编号: 401990
• 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)NCC(N1CCCC1)(C)C
• Canonical SMILES: O=C(c1coc(n1)COc1ccc2c(c1)OCO2)NCC(N1CCCC1)(C)C
• InChI: InChI=1S/C20H25N3O5/c1-20(2,23-7-3-4-8-23)12-21-19(24)15-10-26-18(22-15)11-25-14-5-6-16-17(9-14)28-13-27-16/h5-6,9-10H,3-4,7-8,11-13H2,1-2H3,(H,21,24)
• InChIKey: UTPYTCPTCIVBAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.194451
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.155223
• LogD (pH = 7.4): 0.58677924
• Log P: 1.7600993
• 摩尔折射率: 101.1573 cm^3
• 极化性: 39.313656 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: 0.93
• LOG S: -2.82
• 极化表面积: 86.06 Å^2
• 可自由旋转的化学键: 7