2-{3-[3-(benzyloxy)propyl]phenyl}-5-methyl-1,3,4-oxadiazole

• ChemBase编号: 540678
• 分子式: C19H20N2O2
• 平均质量: 308.3743
• 单一同位素质量: 308.15247789
• SMILES: n1c(oc(n1)C)c1cc(ccc1)CCCOCc1ccccc1
• Canonical SMILES: Cc1nnc(o1)c1cccc(c1)CCCOCc1ccccc1
• InChI: InChI=1S/C19H20N2O2/c1-15-20-21-19(23-15)18-11-5-9-16(13-18)10-6-12-22-14-17-7-3-2-4-8-17/h2-5,7-9,11,13H,6,10,12,14H2,1H3
• InChIKey: FIDWFSIVGOGUDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[3-(benzyloxy)propyl]phenyl}-5-methyl-1,3,4-oxadiazole
• IUPAC传统名: 2-{3-[3-(benzyloxy)propyl]phenyl}-5-methyl-1,3,4-oxadiazole
• 别名: 2-{3-[3-(benzyloxy)propyl]phenyl}-5-methyl-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): 3.436
• LogD (pH = 7.4): 3.4360003
• Log P: 3.4360003
• 摩尔折射率: 102.0616 cm^3
• 极化性: 35.05632 Å^3
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.08
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 7