1-{1-[4-(methylsulfanyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-2-phenylethane-1,2-dione

• ChemBase编号: 499653
• 分子式: C26H22N2O2S
• 平均质量: 426.53008
• 单一同位素质量: 426.14019895
• SMILES: N1(C(=O)C(=O)c2ccccc2)C(c2c(c3c([nH]2)cccc3)CC1)c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)C(=O)c1ccccc1
• InChI: InChI=1S/C26H22N2O2S/c1-31-19-13-11-17(12-14-19)24-23-21(20-9-5-6-10-22(20)27-23)15-16-28(24)26(30)25(29)18-7-3-2-4-8-18/h2-14,24,27H,15-16H2,1H3
• InChIKey: HRRJYLNVRVXNKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[4-(methylsulfanyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-2-phenylethane-1,2-dione
• IUPAC传统名: 1-{1-[4-(methylsulfanyl)phenyl]-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-2-phenylethane-1,2-dione
• 别名: 2-{1-[4-(methylthio)phenyl]-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl}-2-oxo-1-phenylethanone

理论计算性质

JChem

• Acid pKa: 15.179996
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.326479
• LogD (pH = 7.4): 5.326479
• Log P: 5.326479
• 摩尔折射率: 125.7992 cm^3
• 极化性: 49.373642 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: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.72
• LOG S: -6.46
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 3