N-[2-(cyclohex-1-en-1-yl)ethyl]-5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine

• ChemBase编号: 363935
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n1c(onc1COC)c1cnc(NCCC2=CCCCC2)cc1
• Canonical SMILES: COCc1noc(n1)c1ccc(nc1)NCCC1=CCCCC1
• InChI: InChI=1S/C17H22N4O2/c1-22-12-16-20-17(23-21-16)14-7-8-15(19-11-14)18-10-9-13-5-3-2-4-6-13/h5,7-8,11H,2-4,6,9-10,12H2,1H3,(H,18,19)
• InChIKey: MJZMZOWGUAFUMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9429083
• LogD (pH = 7.4): 3.0645874
• Log P: 3.0663948
• 摩尔折射率: 102.4769 cm^3
• 极化性: 34.094578 Å^3
• 极化表面积: 73.07 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: 5
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.63
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 6