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

• ChemBase编号: 727665
• 分子式: C18H17N3O2
• 平均质量: 307.34648
• 单一同位素质量: 307.1320768
• SMILES: n1c(c2cc(nc3c2cccc3)C2CC2)onc1C1COCC1
• Canonical SMILES: C1OCC(C1)c1noc(n1)c1cc(nc2c1cccc2)C1CC1
• InChI: InChI=1S/C18H17N3O2/c1-2-4-15-13(3-1)14(9-16(19-15)11-5-6-11)18-20-17(21-23-18)12-7-8-22-10-12/h1-4,9,11-12H,5-8,10H2
• InChIKey: AKQQZAIXCVIIRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]quinoline
• IUPAC传统名: 2-cyclopropyl-4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]quinoline
• 别名: 2-cyclopropyl-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): 3.4569268
• LogD (pH = 7.4): 3.4570708
• Log P: 3.4570725
• 摩尔折射率: 96.3078 cm^3
• 极化性: 34.308105 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: 2.88
• LOG S: -3.9
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 3