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

• ChemBase编号: 534662
• 分子式: C27H23FN4O
• 平均质量: 438.4961232
• 单一同位素质量: 438.1855896
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(c(cc1)F)OC)Cc1c2nccnc2ccc1
• Canonical SMILES: COc1cc(ccc1F)C1N(CCc2c1[nH]c1c2cccc1)Cc1cccc2c1nccn2
• InChI: InChI=1S/C27H23FN4O/c1-33-24-15-17(9-10-21(24)28)27-26-20(19-6-2-3-7-22(19)31-26)11-14-32(27)16-18-5-4-8-23-25(18)30-13-12-29-23/h2-10,12-13,15,27,31H,11,14,16H2,1H3
• InChIKey: FBOUNCXRBXMTDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[1-(4-fluoro-3-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}quinoxaline
• IUPAC传统名: 5-{[1-(4-fluoro-3-methoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}quinoxaline
• 别名: 1-(4-fluoro-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): 4.1969767
• LogD (pH = 7.4): 4.7770534
• Log P: 4.7928705
• 摩尔折射率: 125.8417 cm^3
• 极化性: 50.735634 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: 4.72
• LOG S: -5.67
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 3