1-{4-[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 687864
• 分子式: C24H19FN2O2S
• 平均质量: 418.4832632
• 单一同位素质量: 418.11512708
• SMILES: c12C(N(C(=O)c3cc(sc3)C(=O)C)CCc1c1c([nH]2)cccc1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C24H19FN2O2S/c1-14(28)21-12-15(13-30-21)24(29)27-11-10-17-16-6-3-5-9-20(16)26-22(17)23(27)18-7-2-4-8-19(18)25/h2-9,12-13,23,26H,10-11H2,1H3
• InChIKey: QQCLJJPLEGDOQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{4-[1-(2-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl}ethanone
• 别名: 1-(4-{[1-(2-fluorophenyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]carbonyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.621565
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.451834
• LogD (pH = 7.4): 4.451834
• Log P: 4.451834
• 摩尔折射率: 115.6079 cm^3
• 极化性: 44.399635 Å^3
• 极化表面积: 53.17 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: 2
• 质子供体: 1
• Log P: 4.2
• LOG S: -6.19
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 3