6-ethyl-2-methyl-4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]quinoline

• ChemBase编号: 507021
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: n1c(c2c3c(nc(c2)C)ccc(c3)CC)onc1C1COCC1
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)c1onc(n1)C1COCC1
• InChI: InChI=1S/C18H19N3O2/c1-3-12-4-5-16-14(9-12)15(8-11(2)19-16)18-20-17(21-23-18)13-6-7-22-10-13/h4-5,8-9,13H,3,6-7,10H2,1-2H3
• InChIKey: PEUVIEFJEQWMTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-methyl-4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]quinoline
• IUPAC传统名: 6-ethyl-2-methyl-4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]quinoline
• 别名: 6-ethyl-2-methyl-4-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6614432
• LogD (pH = 7.4): 3.6619155
• Log P: 3.6619215
• 摩尔折射率: 98.5508 cm^3
• 极化性: 34.96102 Å^3
• 极化表面积: 61.04 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: 5
• 质子供体: 0
• Log P: 3.28
• LOG S: -4.26
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 3