4-[(2,3-dihydro-1,4-benzodioxin-5-yloxy)methyl]-2-(furan-2-yl)-5-methyl-1,3-oxazole

• ChemBase编号: 563127
• 分子式: C17H15NO5
• 平均质量: 313.3047
• 单一同位素质量: 313.09502259
• SMILES: n1c(oc(c1COc1c2c(OCCO2)ccc1)C)c1occc1
• Canonical SMILES: Cc1oc(nc1COc1cccc2c1OCCO2)c1ccco1
• InChI: InChI=1S/C17H15NO5/c1-11-12(18-17(23-11)15-6-3-7-19-15)10-22-14-5-2-4-13-16(14)21-9-8-20-13/h2-7H,8-10H2,1H3
• InChIKey: BVLHWTWRZAYZRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,3-dihydro-1,4-benzodioxin-5-yloxy)methyl]-2-(furan-2-yl)-5-methyl-1,3-oxazole
• IUPAC传统名: 4-[(2,3-dihydro-1,4-benzodioxin-5-yloxy)methyl]-2-(furan-2-yl)-5-methyl-1,3-oxazole
• 别名: 4-[(2,3-dihydro-1,4-benzodioxin-5-yloxy)methyl]-2-(2-furyl)-5-methyl-1,3-oxazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3611214
• LogD (pH = 7.4): 2.3611217
• Log P: 2.3611217
• 摩尔折射率: 90.9206 cm^3
• 极化性: 31.68255 Å^3
• 极化表面积: 66.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.74
• 极化表面积: 66.86 Å^2
• 可自由旋转的化学键: 4