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

• ChemBase编号: 512443
• 分子式: C15H18N2O2
• 平均质量: 258.31562
• 单一同位素质量: 258.13682783
• SMILES: n1c(oc(n1)C)c1cc(CC2OCCCC2)ccc1
• Canonical SMILES: Cc1nnc(o1)c1cccc(c1)CC1CCCCO1
• InChI: InChI=1S/C15H18N2O2/c1-11-16-17-15(19-11)13-6-4-5-12(9-13)10-14-7-2-3-8-18-14/h4-6,9,14H,2-3,7-8,10H2,1H3
• InChIKey: VQSCOUAJJNTGNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[3-(oxan-2-ylmethyl)phenyl]-1,3,4-oxadiazole
• IUPAC传统名: 2-methyl-5-[3-(oxan-2-ylmethyl)phenyl]-1,3,4-oxadiazole
• 别名: 2-methyl-5-[3-(tetrahydro-2H-pyran-2-ylmethyl)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): 2.1770916
• LogD (pH = 7.4): 2.1770916
• Log P: 2.1770916
• 摩尔折射率: 84.6602 cm^3
• 极化性: 28.409052 Å^3
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.27
• LOG S: -2.17
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 3