2-methyl-5-[4-(3-phenoxypropyl)phenyl]-1,3,4-oxadiazole

• ChemBase编号: 341481
• 分子式: C18H18N2O2
• 平均质量: 294.34772
• 单一同位素质量: 294.13682783
• SMILES: n1c(oc(n1)C)c1ccc(cc1)CCCOc1ccccc1
• Canonical SMILES: Cc1nnc(o1)c1ccc(cc1)CCCOc1ccccc1
• InChI: InChI=1S/C18H18N2O2/c1-14-19-20-18(22-14)16-11-9-15(10-12-16)6-5-13-21-17-7-3-2-4-8-17/h2-4,7-12H,5-6,13H2,1H3
• InChIKey: NHXRGDPUIVRKOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4025521
• LogD (pH = 7.4): 3.4025521
• Log P: 3.4025521
• 摩尔折射率: 96.9577 cm^3
• 极化性: 33.200516 Å^3
• 极化表面积: 48.15 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: 4
• 质子供体: 0
• Log P: 3.04
• LOG S: -3.94
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 6