4-[1-(2-ethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]pyridin-1-ium-1-olate

• ChemBase编号: 725382
• 分子式: C25H23N3O3
• 平均质量: 413.46842
• 单一同位素质量: 413.17394161
• SMILES: c12C(N(C(=O)c3cc[n+]([O-])cc3)CCc1c1c([nH]2)cccc1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1cc[n+](cc1)[O-]
• InChI: InChI=1S/C25H23N3O3/c1-2-31-22-10-6-4-8-20(22)24-23-19(18-7-3-5-9-21(18)26-23)13-16-28(24)25(29)17-11-14-27(30)15-12-17/h3-12,14-15,24,26H,2,13,16H2,1H3
• InChIKey: CYJIDHIFZIGARO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-ethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]pyridin-1-ium-1-olate
• IUPAC传统名: 4-[1-(2-ethoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]pyridin-1-ium-1-olate
• 别名: 1-(2-ethoxyphenyl)-2-(1-oxidoisonicotinoyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.17788
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5599065
• LogD (pH = 7.4): 2.5599105
• Log P: 2.5599105
• 摩尔折射率: 120.466 cm^3
• 极化性: 46.262966 Å^3
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -6.03
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 2