2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-5-methyl-1,3,4-oxadiazole

• ChemBase编号: 531029
• 分子式: C17H14N2O3
• 平均质量: 294.30466
• 单一同位素质量: 294.10044232
• SMILES: c1(nnc(o1)C)c1c(c2cc3c(OCCO3)cc2)cccc1
• Canonical SMILES: Cc1nnc(o1)c1ccccc1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H14N2O3/c1-11-18-19-17(22-11)14-5-3-2-4-13(14)12-6-7-15-16(10-12)21-9-8-20-15/h2-7,10H,8-9H2,1H3
• InChIKey: ZBWXZWUBEZMFDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-5-methyl-1,3,4-oxadiazole
• IUPAC传统名: 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-5-methyl-1,3,4-oxadiazole
• 别名: 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-5-methyl-1,3,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2628782
• LogD (pH = 7.4): 2.2628784
• Log P: 2.2628784
• 摩尔折射率: 92.6195 cm^3
• 极化性: 32.73625 Å^3
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.07
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 2