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

• ChemBase编号: 316445
• 分子式: C25H22N2O2S2
• 平均质量: 446.58438
• 单一同位素质量: 446.11226995
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)c1cc(sc1)C(=O)C)C2c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C25H22N2O2S2/c1-15(28)22-13-17(14-31-22)25(29)27-12-11-20-19-5-3-4-6-21(19)26-23(20)24(27)16-7-9-18(30-2)10-8-16/h3-10,13-14,24,26H,11-12H2,1-2H3
• InChIKey: ALHSOBWCEURVFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1-[4-(methylsulfanyl)phenyl]-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-[4-(methylsulfanyl)phenyl]-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}thiophen-2-yl)ethanone
• 别名: 1-[4-({1-[4-(methylthio)phenyl]-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl}carbonyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.622221
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.9373493
• LogD (pH = 7.4): 4.9373493
• Log P: 4.9373493
• 摩尔折射率: 128.1504 cm^3
• 极化性: 49.640186 Å^3
• 极化表面积: 53.17 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: 2
• 质子供体: 1
• Log P: 4.62
• LOG S: -7.07
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 3