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

• ChemBase编号: 606302
• 分子式: C17H20N2O6
• 平均质量: 348.3505
• 单一同位素质量: 348.13213637
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)N(CCO)CCC
• Canonical SMILES: CCCN(C(=O)c1coc(n1)COc1ccc2c(c1)OCO2)CCO
• InChI: InChI=1S/C17H20N2O6/c1-2-5-19(6-7-20)17(21)13-9-23-16(18-13)10-22-12-3-4-14-15(8-12)25-11-24-14/h3-4,8-9,20H,2,5-7,10-11H2,1H3
• InChIKey: OBSPKMIOEYVQJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.573565
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0514101
• LogD (pH = 7.4): 1.0514101
• Log P: 1.0514101
• 摩尔折射率: 87.0018 cm^3
• 极化性: 33.676876 Å^3
• 极化表面积: 94.26 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: 1
• Log P: -0.07
• LOG S: -2.99
• 极化表面积: 94.26 Å^2
• 可自由旋转的化学键: 8