2-cyclobutyl-5-{8-fluoro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-1,3,4-oxadiazole

• ChemBase编号: 637904
• 分子式: C17H17FN4O
• 平均质量: 312.3414832
• 单一同位素质量: 312.1386394
• SMILES: c12c([nH]c3c1cc(cc3)F)CCN(c1oc(nn1)C1CCC1)C2
• Canonical SMILES: Fc1ccc2c(c1)c1CN(CCc1[nH]2)c1nnc(o1)C1CCC1
• InChI: InChI=1S/C17H17FN4O/c18-11-4-5-14-12(8-11)13-9-22(7-6-15(13)19-14)17-21-20-16(23-17)10-2-1-3-10/h4-5,8,10,19H,1-3,6-7,9H2
• InChIKey: WGZIJBZECCUNCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclobutyl-5-{8-fluoro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-1,3,4-oxadiazole
• IUPAC传统名: 2-cyclobutyl-5-{8-fluoro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-1,3,4-oxadiazole
• 别名: 2-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-8-fluoro-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 15.9757185
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.791534
• LogD (pH = 7.4): 2.7915342
• Log P: 2.7915342
• 摩尔折射率: 86.5394 cm^3
• 极化性: 32.30672 Å^3
• 极化表面积: 57.95 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: 3
• 质子供体: 1
• Log P: 2.2
• LOG S: -4.61
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 2