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

• ChemBase编号: 739921
• 分子式: C19H16N4O
• 平均质量: 316.35654
• 单一同位素质量: 316.13241115
• SMILES: n1c(N2Cc3c([nH]c4c3cccc4)CC2)onc1c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1noc(n1)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C19H16N4O/c1-2-6-13(7-3-1)18-21-19(24-22-18)23-11-10-17-15(12-23)14-8-4-5-9-16(14)20-17/h1-9,20H,10-12H2
• InChIKey: CSCFJAUQURVFDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.906203
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.5905075
• LogD (pH = 7.4): 4.590509
• Log P: 4.590509
• 摩尔折射率: 104.9837 cm^3
• 极化性: 36.382626 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: 3.32
• LOG S: -4.33
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 2