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

• ChemBase编号: 863086
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: c1(nc(no1)C1COCC1)c1c2c(nc(c1C)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(c1onc(n1)C1COCC1)c(c(n2)C)C
• InChI: InChI=1S/C18H19N3O2/c1-10-4-5-15-14(8-10)16(11(2)12(3)19-15)18-20-17(21-23-18)13-6-7-22-9-13/h4-5,8,13H,6-7,9H2,1-3H3
• InChIKey: FMCGAOYKJMBEIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,6-trimethyl-4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]quinoline
• IUPAC传统名: 2,3,6-trimethyl-4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]quinoline
• 别名: 2,3,6-trimethyl-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): 3.7403224
• LogD (pH = 7.4): 3.7414746
• Log P: 3.7414892
• 摩尔折射率: 98.991 cm^3
• 极化性: 34.881477 Å^3
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.21
• LOG S: -4.2
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 2