5-{[1-(3-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}quinoxaline

• ChemBase编号: 321065
• 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(OC)ccc1)Cc1c2nccnc2ccc1
• Canonical SMILES: COc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1cccc2c1nccn2
• InChI: InChI=1S/C27H24N4O/c1-32-20-8-4-6-18(16-20)27-26-22(21-9-2-3-10-23(21)30-26)12-15-31(27)17-19-7-5-11-24-25(19)29-14-13-28-24/h2-11,13-14,16,27,30H,12,15,17H2,1H3
• InChIKey: QAPHPDZQAYBJOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[1-(3-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}quinoxaline
• IUPAC传统名: 5-{[1-(3-methoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}quinoxaline
• 别名: 1-(3-methoxyphenyl)-2-(5-quinoxalinylmethyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.271532
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5619202
• LogD (pH = 7.4): 4.592439
• Log P: 4.650169
• 摩尔折射率: 125.6253 cm^3
• 极化性: 51.178665 Å^3
• 极化表面积: 54.04 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: 4.64
• LOG S: -5.25
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 3