3-[2-(quinoxalin-5-ylmethyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]phenol

• ChemBase编号: 463301
• 分子式: C26H22N4O
• 平均质量: 406.47908
• 单一同位素质量: 406.17936134
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(O)ccc1)Cc1c2nccnc2ccc1
• Canonical SMILES: Oc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1cccc2c1nccn2
• InChI: InChI=1S/C26H22N4O/c31-19-7-3-5-17(15-19)26-25-21(20-8-1-2-9-22(20)29-25)11-14-30(26)16-18-6-4-10-23-24(18)28-13-12-27-23/h1-10,12-13,15,26,29,31H,11,14,16H2
• InChIKey: HVHZMWPNICPLRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(quinoxalin-5-ylmethyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]phenol
• IUPAC传统名: 3-[2-(quinoxalin-5-ylmethyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]phenol
• 别名: 3-[2-(5-quinoxalinylmethyl)-2,3,4,9-tetrahydro-1H-beta-carbolin-1-yl]phenol

理论计算性质

JChem

• Acid pKa: 9.38657
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.631642
• LogD (pH = 7.4): 4.4657025
• Log P: 4.504275
• 摩尔折射率: 121.143 cm^3
• 极化性: 49.255756 Å^3
• 极化表面积: 65.04 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: 2
• Log P: 4.05
• LOG S: -5.05
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 3