5-[(2,3-dihydro-1,4-benzodioxin-5-yloxy)methyl]-3-(2-phenylethyl)-1,2,4-oxadiazole

• ChemBase编号: 765722
• 分子式: C19H18N2O4
• 平均质量: 338.35722
• 单一同位素质量: 338.12665707
• SMILES: n1c(onc1CCc1ccccc1)COc1c2c(OCCO2)ccc1
• Canonical SMILES: c1ccc(cc1)CCc1noc(n1)COc1cccc2c1OCCO2
• InChI: InChI=1S/C19H18N2O4/c1-2-5-14(6-3-1)9-10-17-20-18(25-21-17)13-24-16-8-4-7-15-19(16)23-12-11-22-15/h1-8H,9-13H2
• InChIKey: DSTBGHPUAKRMDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6624417
• LogD (pH = 7.4): 3.6624417
• Log P: 3.6624417
• 摩尔折射率: 91.9816 cm^3
• 极化性: 34.99677 Å^3
• 极化表面积: 66.61 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: 6
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.25
• 极化表面积: 66.61 Å^2
• 可自由旋转的化学键: 6