1-[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-phenylprop-2-yn-1-one

• ChemBase编号: 839518
• 分子式: C26H19FN2O
• 平均质量: 394.4402632
• 单一同位素质量: 394.14814146
• SMILES: c12C(N(C(=O)C#Cc3ccccc3)CCc1c1c([nH]2)cccc1)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccc1F)[nH]c1c2cccc1)C#Cc1ccccc1
• InChI: InChI=1S/C26H19FN2O/c27-22-12-6-4-11-21(22)26-25-20(19-10-5-7-13-23(19)28-25)16-17-29(26)24(30)15-14-18-8-2-1-3-9-18/h1-13,26,28H,16-17H2
• InChIKey: DTGGTFFDRXAZMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-phenylprop-2-yn-1-one
• IUPAC传统名: 1-[1-(2-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-phenylprop-2-yn-1-one
• 别名: 1-(2-fluorophenyl)-2-(3-phenyl-2-propynoyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.177165
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 5.5026803
• LogD (pH = 7.4): 5.5026803
• Log P: 5.5026803
• 摩尔折射率: 113.4493 cm^3
• 极化性: 44.804813 Å^3
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 4.99
• LOG S: -7.64
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 3