1-[1-(2,5-difluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]but-2-yn-1-one

• ChemBase编号: 431157
• 分子式: C21H16F2N2O
• 平均质量: 350.3613464
• 单一同位素质量: 350.12306958
• SMILES: c12C(N(C(=O)C#CC)CCc1c1c([nH]2)cccc1)c1c(ccc(c1)F)F
• Canonical SMILES: CC#CC(=O)N1CCc2c(C1c1cc(F)ccc1F)[nH]c1c2cccc1
• InChI: InChI=1S/C21H16F2N2O/c1-2-5-19(26)25-11-10-15-14-6-3-4-7-18(14)24-20(15)21(25)16-12-13(22)8-9-17(16)23/h3-4,6-9,12,21,24H,10-11H2,1H3
• InChIKey: VWBSEHBQBVEJBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,5-difluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]but-2-yn-1-one
• IUPAC传统名: 1-[1-(2,5-difluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]but-2-yn-1-one
• 别名: 2-(2-butynoyl)-1-(2,5-difluorophenyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.177126
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.511578
• LogD (pH = 7.4): 4.511578
• Log P: 4.511578
• 摩尔折射率: 96.5022 cm^3
• 极化性: 36.688328 Å^3
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 3.02
• LOG S: -6.47
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 2