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

• ChemBase编号: 688517
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)N1CC(N(CC1)C)CC
• Canonical SMILES: CCC1CN(CCN1C)C(=O)c1coc(n1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H23N3O5/c1-3-13-9-22(7-6-21(13)2)19(23)15-10-25-18(20-15)11-24-14-4-5-16-17(8-14)27-12-26-16/h4-5,8,10,13H,3,6-7,9,11-12H2,1-2H3
• InChIKey: ZKFJHKWAAMHBFH-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}-2-ethyl-1-methylpiperazine
• IUPAC传统名: 4-{2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carbonyl}-2-ethyl-1-methylpiperazine
• 别名: 4-({2-[(1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazol-4-yl}carbonyl)-2-ethyl-1-methylpiperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.06770976
• LogD (pH = 7.4): 1.4804164
• Log P: 1.6483988
• 摩尔折射率: 96.4298 cm^3
• 极化性: 37.48233 Å^3
• 极化表面积: 77.27 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: 0.43
• LOG S: -2.29
• 极化表面积: 77.27 Å^2
• 可自由旋转的化学键: 5