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

• ChemBase编号: 687320
• 分子式: C19H18N2O6
• 平均质量: 370.35602
• 单一同位素质量: 370.11648631
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)N(Cc1oc(cc1)C)C
• Canonical SMILES: Cc1ccc(o1)CN(C(=O)c1coc(n1)COc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C19H18N2O6/c1-12-3-4-14(27-12)8-21(2)19(22)15-9-24-18(20-15)10-23-13-5-6-16-17(7-13)26-11-25-16/h3-7,9H,8,10-11H2,1-2H3
• InChIKey: DGZSMSLTRMCFKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8464628
• LogD (pH = 7.4): 1.8464628
• Log P: 1.8464628
• 摩尔折射率: 93.5901 cm^3
• 极化性: 35.74649 Å^3
• 极化表面积: 87.17 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: 0
• Log P: 1.87
• LOG S: -2.03
• 极化表面积: 87.17 Å^2
• 可自由旋转的化学键: 6