3-{2-[(3-methylquinoxalin-2-yl)methyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenol

• ChemBase编号: 769574
• 分子式: C27H24N4O
• 平均质量: 420.50566
• 单一同位素质量: 420.19501141
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(O)ccc1)Cc1nc2c(nc1C)cccc2
• Canonical SMILES: Oc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C27H24N4O/c1-17-25(29-24-12-5-4-11-23(24)28-17)16-31-14-13-21-20-9-2-3-10-22(20)30-26(21)27(31)18-7-6-8-19(32)15-18/h2-12,15,27,30,32H,13-14,16H2,1H3
• InChIKey: NKJPWKZFFRICPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(3-methylquinoxalin-2-yl)methyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenol
• IUPAC传统名: 3-{2-[(3-methylquinoxalin-2-yl)methyl]-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenol
• 别名: 3-{2-[(3-methyl-2-quinoxalinyl)methyl]-2,3,4,9-tetrahydro-1H-beta-carbolin-1-yl}phenol

理论计算性质

JChem

• Acid pKa: 9.386083
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.535501
• LogD (pH = 7.4): 4.7098417
• Log P: 4.717117
• 摩尔折射率: 125.2123 cm^3
• 极化性: 51.020416 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: 4.5
• LOG S: -5.32
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 3