1-[1-(2-chloro-6-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 382960
• 分子式: C20H18ClFN2OS
• 平均质量: 388.8861232
• 单一同位素质量: 388.08124011
• SMILES: c12C(N(C(=O)CSC)CCc1c1c([nH]2)cccc1)c1c(F)cccc1Cl
• Canonical SMILES: CSCC(=O)N1CCc2c(C1c1c(F)cccc1Cl)[nH]c1c2cccc1
• InChI: InChI=1S/C20H18ClFN2OS/c1-26-11-17(25)24-10-9-13-12-5-2-3-8-16(12)23-19(13)20(24)18-14(21)6-4-7-15(18)22/h2-8,20,23H,9-11H2,1H3
• InChIKey: RMMMNLJOBORGNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-chloro-6-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[1-(2-chloro-6-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-(methylsulfanyl)ethanone
• 别名: 1-(2-chloro-6-fluorophenyl)-2-[(methylthio)acetyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.176713
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.34475
• LogD (pH = 7.4): 4.34475
• Log P: 4.34475
• 摩尔折射率: 104.9297 cm^3
• 极化性: 41.225857 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: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 4.07
• LOG S: -5.78
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 2