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

• ChemBase编号: 467272
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1c(onc1CCOC)c1cnc(NCCC2=CCCCC2)cc1
• Canonical SMILES: COCCc1noc(n1)c1ccc(nc1)NCCC1=CCCCC1
• InChI: InChI=1S/C18H24N4O2/c1-23-12-10-17-21-18(24-22-17)15-7-8-16(20-13-15)19-11-9-14-5-3-2-4-6-14/h5,7-8,13H,2-4,6,9-12H2,1H3,(H,19,20)
• InChIKey: TXTLYRUJKXSHNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-5-[3-(2-methoxyethyl)-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): 3.1331751
• LogD (pH = 7.4): 3.255359
• Log P: 3.2571752
• 摩尔折射率: 107.1763 cm^3
• 极化性: 35.85735 Å^3
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.98
• LOG S: -5.08
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 7