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

• ChemBase编号: 383376
• 分子式: C24H23N3O3S
• 平均质量: 433.52272
• 单一同位素质量: 433.14601261
• SMILES: N1(C(=O)SCC1=O)CC(=O)N1C(c2c(c3c([nH]2)cccc3)CC1)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)CN1C(=O)SCC1=O
• InChI: InChI=1S/C24H23N3O3S/c1-2-15-7-9-16(10-8-15)23-22-18(17-5-3-4-6-19(17)25-22)11-12-26(23)20(28)13-27-21(29)14-31-24(27)30/h3-10,23,25H,2,11-14H2,1H3
• InChIKey: AUMGRBRWSZFRJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[1-(4-ethylphenyl)-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-(4-ethylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-oxoethyl}-1,3-thiazolidine-2,4-dione
• 别名: 3-{2-[1-(4-ethylphenyl)-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: 15.119912
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5896597
• LogD (pH = 7.4): 3.5896597
• Log P: 3.5896597
• 摩尔折射率: 120.9477 cm^3
• 极化性: 47.59263 Å^3
• 极化表面积: 73.48 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: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -6.0
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 3