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

• ChemBase编号: 333352
• 分子式: C22H18FN3O3S
• 平均质量: 423.4600232
• 单一同位素质量: 423.10529067
• SMILES: c12C(N(C(=O)CN3C(=O)SCC3=O)CCc1c1c([nH]2)cccc1)c1c(F)cccc1
• Canonical SMILES: O=C1CSC(=O)N1CC(=O)N1CCc2c(C1c1ccccc1F)[nH]c1c2cccc1
• InChI: InChI=1S/C22H18FN3O3S/c23-16-7-3-1-6-15(16)21-20-14(13-5-2-4-8-17(13)24-20)9-10-25(21)18(27)11-26-19(28)12-30-22(26)29/h1-8,21,24H,9-12H2
• InChIKey: WWSZEFYHRGDJHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[1-(2-fluorophenyl)-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-fluorophenyl)-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-fluorophenyl)-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: 15.117726
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7743716
• LogD (pH = 7.4): 2.7743714
• Log P: 2.7743716
• 摩尔折射率: 111.5219 cm^3
• 极化性: 43.6536 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: 2.08
• LOG S: -5.66
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 3