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

• ChemBase编号: 326879
• 分子式: C22H24N2OS
• 平均质量: 364.50376
• 单一同位素质量: 364.1609344
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(cc1)CC)C(=O)CSC
• Canonical SMILES: CSCC(=O)N1CCc2c(C1c1ccc(cc1)CC)[nH]c1c2cccc1
• InChI: InChI=1S/C22H24N2OS/c1-3-15-8-10-16(11-9-15)22-21-18(12-13-24(22)20(25)14-26-2)17-6-4-5-7-19(17)23-21/h4-11,22-23H,3,12-14H2,1-2H3
• InChIKey: WNNBHXOBNREWQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.180303
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.5559936
• LogD (pH = 7.4): 4.5559936
• Log P: 4.5559936
• 摩尔折射率: 109.5507 cm^3
• 极化性: 43.373337 Å^3
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 4.24
• LOG S: -5.97
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 2