1-{5-[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 397216
• 分子式: C24H19FN2O2S
• 平均质量: 418.4832632
• 单一同位素质量: 418.11512708
• SMILES: c12C(N(C(=O)c3sc(cc3)C(=O)C)CCc1c1c([nH]2)cccc1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C24H19FN2O2S/c1-14(28)20-10-11-21(30-20)24(29)27-13-12-16-15-6-3-5-9-19(15)26-22(16)23(27)17-7-2-4-8-18(17)25/h2-11,23,26H,12-13H2,1H3
• InChIKey: UXRAKDMQVCEGLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[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-{5-[1-(2-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl}ethanone
• 别名: 1-(5-{[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: 14.5623665
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.5842733
• LogD (pH = 7.4): 4.5842733
• Log P: 4.5842733
• 摩尔折射率: 115.392 cm^3
• 极化性: 44.40523 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: -6.17
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 3