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

• ChemBase编号: 381721
• 分子式: C19H23N3O6
• 平均质量: 389.40242
• 单一同位素质量: 389.15868547
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)N1CC(N(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C)C(=O)c1coc(n1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H23N3O6/c1-21-5-6-22(9-13(21)4-7-23)19(24)15-10-26-18(20-15)11-25-14-2-3-16-17(8-14)28-12-27-16/h2-3,8,10,13,23H,4-7,9,11-12H2,1H3
• InChIKey: CNJMTTWKDBXLCJ-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}-1-methylpiperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carbonyl}-1-methylpiperazin-2-yl)ethanol
• 别名: 2-[4-({2-[(1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazol-4-yl}carbonyl)-1-methylpiperazin-2-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921756
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0509727
• LogD (pH = 7.4): 0.065876804
• Log P: 0.1389261
• 摩尔折射率: 98.3149 cm^3
• 极化性: 38.148018 Å^3
• 极化表面积: 97.5 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: -1.1
• LOG S: -2.41
• 极化表面积: 97.5 Å^2
• 可自由旋转的化学键: 6