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

• ChemBase编号: 826872
• 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)N(CCN1CCCC1)CC
• Canonical SMILES: CCN(C(=O)c1coc(n1)COc1ccc2c(c1)OCO2)CCN1CCCC1
• InChI: InChI=1S/C20H25N3O5/c1-2-23(10-9-22-7-3-4-8-22)20(24)16-12-26-19(21-16)13-25-15-5-6-17-18(11-15)28-14-27-17/h5-6,11-12H,2-4,7-10,13-14H2,1H3
• InChIKey: VYXUBZLNQOPIBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.9820503
• LogD (pH = 7.4): 0.7920307
• Log P: 1.6434317
• 摩尔折射率: 101.7456 cm^3
• 极化性: 39.313526 Å^3
• 极化表面积: 77.27 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.88
• LOG S: -2.78
• 极化表面积: 77.27 Å^2
• 可自由旋转的化学键: 8