2-(4-{2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carbonyl}morpholin-2-yl)ethan-1-ol

• ChemBase编号: 444467
• 分子式: C18H20N2O7
• 平均质量: 376.3606
• 单一同位素质量: 376.12705099
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)N1CC(OCC1)CCO
• Canonical SMILES: OCCC1OCCN(C1)C(=O)c1coc(n1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H20N2O7/c21-5-3-13-8-20(4-6-23-13)18(22)14-9-25-17(19-14)10-24-12-1-2-15-16(7-12)27-11-26-15/h1-2,7,9,13,21H,3-6,8,10-11H2
• InChIKey: UHZKDRIHMDJECP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.887916
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.07330607
• LogD (pH = 7.4): 0.07330607
• Log P: 0.07330607
• 摩尔折射率: 91.3393 cm^3
• 极化性: 35.53981 Å^3
• 极化表面积: 103.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: -1.56
• LOG S: -1.92
• 极化表面积: 103.49 Å^2
• 可自由旋转的化学键: 6