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

• ChemBase编号: 350775
• 分子式: C19H21N3O6
• 平均质量: 387.38654
• 单一同位素质量: 387.14303541
• SMILES: c1(C(=O)N2C(C(=O)N(CC2)CC)C)nc(oc1)COc1cc2c(OCO2)cc1
• Canonical SMILES: CCN1CCN(C(C1=O)C)C(=O)c1coc(n1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H21N3O6/c1-3-21-6-7-22(12(2)18(21)23)19(24)14-9-26-17(20-14)10-25-13-4-5-15-16(8-13)28-11-27-15/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3
• InChIKey: GUDAFOSFVZUQFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.62928
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7346218
• LogD (pH = 7.4): 0.7346218
• Log P: 0.7346218
• 摩尔折射率: 96.4106 cm^3
• 极化性: 37.24131 Å^3
• 极化表面积: 94.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.54
• LOG S: -2.87
• 极化表面积: 94.34 Å^2
• 可自由旋转的化学键: 5