3-{2-[1-(2,5-difluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-oxoethyl}-1,3-thiazolidine-2,4-dione

• ChemBase编号: 378972
• 分子式: C22H17F2N3O3S
• 平均质量: 441.4504864
• 单一同位素质量: 441.09586886
• SMILES: c12C(N(C(=O)CN3C(=O)SCC3=O)CCc1c1c([nH]2)cccc1)c1c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)CN1C(=O)SCC1=O)F
• InChI: InChI=1S/C22H17F2N3O3S/c23-12-5-6-16(24)15(9-12)21-20-14(13-3-1-2-4-17(13)25-20)7-8-26(21)18(28)10-27-19(29)11-31-22(27)30/h1-6,9,21,25H,7-8,10-11H2
• InChIKey: ZVGIDYJAVFKSLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[1-(2,5-difluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-oxoethyl}-1,3-thiazolidine-2,4-dione
• IUPAC传统名: 3-{2-[1-(2,5-difluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-oxoethyl}-1,3-thiazolidine-2,4-dione
• 别名: 3-{2-[1-(2,5-difluorophenyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]-2-oxoethyl}-1,3-thiazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 15.11769
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9170735
• LogD (pH = 7.4): 2.9170735
• Log P: 2.9170735
• 摩尔折射率: 111.7383 cm^3
• 极化性: 43.362316 Å^3
• 极化表面积: 73.48 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: 3
• 质子供体: 1
• Log P: 2.22
• LOG S: -6.02
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 3