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

• ChemBase编号: 567822
• 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)C)CC)nc(oc1)COc1cc2c(OCO2)cc1
• Canonical SMILES: CCC1C(=O)N(C)CCN1C(=O)c1coc(n1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H21N3O6/c1-3-14-19(24)21(2)6-7-22(14)18(23)13-9-26-17(20-13)10-25-12-4-5-15-16(8-12)28-11-27-15/h4-5,8-9,14H,3,6-7,10-11H2,1-2H3
• InChIKey: JUJMWMPLKUIATD-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}-3-ethyl-1-methylpiperazin-2-one
• IUPAC传统名: 4-{2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carbonyl}-3-ethyl-1-methylpiperazin-2-one
• 别名: 4-({2-[(1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazol-4-yl}carbonyl)-3-ethyl-1-methylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 19.205639
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.90033627
• LogD (pH = 7.4): 0.90033627
• Log P: 0.90033627
• 摩尔折射率: 96.186 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