2-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-5-propyl-1,3,4-oxadiazole

• ChemBase编号: 438558
• 分子式: C16H17ClN4O
• 平均质量: 316.78538
• 单一同位素质量: 316.10908886
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(c1oc(nn1)CCC)C2
• Canonical SMILES: CCCc1nnc(o1)N1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C16H17ClN4O/c1-2-4-14-19-20-16(22-14)21-8-7-13-11(9-21)10-5-3-6-12(17)15(10)18-13/h3,5-6,18H,2,4,7-9H2,1H3
• InChIKey: JFJBIYMQAHUPAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-5-propyl-1,3,4-oxadiazole
• IUPAC传统名: 2-{6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-5-propyl-1,3,4-oxadiazole
• 别名: 6-chloro-2-(5-propyl-1,3,4-oxadiazol-2-yl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 14.812281
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1736162
• LogD (pH = 7.4): 3.1736166
• Log P: 3.1736166
• 摩尔折射率: 88.3555 cm^3
• 极化性: 33.413246 Å^3
• 极化表面积: 57.95 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: 3
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.32
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 3