2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[(5-methylfuran-2-yl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 591221
• 分子式: C18H16N2O6
• 平均质量: 356.32944
• 单一同位素质量: 356.10083624
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)NCc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CNC(=O)c1coc(n1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H16N2O6/c1-11-2-3-13(26-11)7-19-18(21)14-8-23-17(20-14)9-22-12-4-5-15-16(6-12)25-10-24-15/h2-6,8H,7,9-10H2,1H3,(H,19,21)
• InChIKey: KHFMWNCUEYRRKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[(5-methylfuran-2-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[(5-methylfuran-2-yl)methyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(1,3-benzodioxol-5-yloxy)methyl]-N-[(5-methyl-2-furyl)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.030581
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6227866
• LogD (pH = 7.4): 1.6227777
• Log P: 1.6227868
• 摩尔折射率: 88.6934 cm^3
• 极化性: 33.9215 Å^3
• 极化表面积: 95.96 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: 7
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.72
• 极化表面积: 95.96 Å^2
• 可自由旋转的化学键: 6