1-{2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carbonyl}-N,N-diethylpyrrolidin-3-amine

• ChemBase编号: 721708
• 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)N1CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1coc(n1)COc1ccc2c(c1)OCO2)CC
• InChI: InChI=1S/C20H25N3O5/c1-3-22(4-2)14-7-8-23(10-14)20(24)16-11-26-19(21-16)12-25-15-5-6-17-18(9-15)28-13-27-17/h5-6,9,11,14H,3-4,7-8,10,12-13H2,1-2H3
• InChIKey: YYHWZCWHUKMGIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carbonyl}-N,N-diethylpyrrolidin-3-amine
• IUPAC传统名: 1-{2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carbonyl}-N,N-diethylpyrrolidin-3-amine
• 别名: 1-({2-[(1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazol-4-yl}carbonyl)-N,N-diethylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.8019986
• LogD (pH = 7.4): -0.41270623
• Log P: 1.542644
• 摩尔折射率: 101.5198 cm^3
• 极化性: 39.313522 Å^3
• 极化表面积: 77.27 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: 0
• Log P: 0.21
• LOG S: -3.51
• 极化表面积: 77.27 Å^2
• 可自由旋转的化学键: 7