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

• ChemBase编号: 656321
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c12c([nH]c3c1cc(cc3)C)CCN(c1oc(nn1)CCC)C2
• Canonical SMILES: CCCc1nnc(o1)N1CCc2c(C1)c1cc(C)ccc1[nH]2
• InChI: InChI=1S/C17H20N4O/c1-3-4-16-19-20-17(22-16)21-8-7-15-13(10-21)12-9-11(2)5-6-14(12)18-15/h5-6,9,18H,3-4,7-8,10H2,1-2H3
• InChIKey: OWLZENFZVDPZNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-5-propyl-1,3,4-oxadiazole
• IUPAC传统名: 2-{8-methyl-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-5-propyl-1,3,4-oxadiazole
• 别名: 8-methyl-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: 16.164742
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.082993
• LogD (pH = 7.4): 3.0829933
• Log P: 3.0829933
• 摩尔折射率: 88.5919 cm^3
• 极化性: 33.290783 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: 2.65
• LOG S: -3.62
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 3