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

• ChemBase编号: 378113
• 分子式: C22H24N2O3S
• 平均质量: 396.50256
• 单一同位素质量: 396.15076364
• SMILES: c12C(N(C(=O)CSC)CCc1c1c([nH]2)cccc1)c1c(c(OC)ccc1)OC
• Canonical SMILES: CSCC(=O)N1CCc2c(C1c1cccc(c1OC)OC)[nH]c1c2cccc1
• InChI: InChI=1S/C22H24N2O3S/c1-26-18-10-6-8-16(22(18)27-2)21-20-15(11-12-24(21)19(25)13-28-3)14-7-4-5-9-17(14)23-20/h4-10,21,23H,11-13H2,1-3H3
• InChIKey: YRXLEFRGWBUVFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.178106
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2826607
• LogD (pH = 7.4): 3.2826607
• Log P: 3.2826607
• 摩尔折射率: 112.8349 cm^3
• 极化性: 44.750538 Å^3
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -5.49
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 2