2-propyl-5-{1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1,3,4-oxadiazole

• ChemBase编号: 784004
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c1(nnc(o1)CCC)C(=O)N1Cc2c([nH]c3c2cccc3)CC1
• Canonical SMILES: CCCc1nnc(o1)C(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C17H18N4O2/c1-2-5-15-19-20-16(23-15)17(22)21-9-8-14-12(10-21)11-6-3-4-7-13(11)18-14/h3-4,6-7,18H,2,5,8-10H2,1H3
• InChIKey: DYTRQFRFEMBROL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.514081
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4528154
• LogD (pH = 7.4): 1.4528154
• Log P: 1.4528154
• 摩尔折射率: 87.9978 cm^3
• 极化性: 33.31526 Å^3
• 极化表面积: 75.02 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: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.0
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3