1-[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-(furan-2-yl)ethane-1,2-dione

• ChemBase编号: 740132
• 分子式: C23H17FN2O3
• 平均质量: 388.3910832
• 单一同位素质量: 388.12232063
• SMILES: N1(C(c2c(c3c([nH]2)cccc3)CC1)c1c(F)cccc1)C(=O)C(=O)c1occc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccc1F)[nH]c1c2cccc1)C(=O)c1ccco1
• InChI: InChI=1S/C23H17FN2O3/c24-17-8-3-1-7-16(17)21-20-15(14-6-2-4-9-18(14)25-20)11-12-26(21)23(28)22(27)19-10-5-13-29-19/h1-10,13,21,25H,11-12H2
• InChIKey: LBISFBMRNKVVOE-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]-2-(furan-2-yl)ethane-1,2-dione
• IUPAC传统名: 1-[1-(2-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-(furan-2-yl)ethane-1,2-dione
• 别名: 2-[1-(2-fluorophenyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]-1-(2-furyl)-2-oxoethanone

理论计算性质

JChem

• Acid pKa: 15.177636
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9012105
• LogD (pH = 7.4): 3.9012105
• Log P: 3.9012105
• 摩尔折射率: 105.6476 cm^3
• 极化性: 40.966045 Å^3
• 极化表面积: 66.31 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: 3
• 质子供体: 1
• Log P: 2.46
• LOG S: -4.13
• 极化表面积: 66.31 Å^2
• 可自由旋转的化学键: 3