5-({4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl}methyl)-2-imino-1,3-thiazolidin-4-one

• ChemBase编号: 797494
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: S1C(=N)NC(=O)C1Cc1ccc(cc1)OCCc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CCOc1ccc(cc1)CC1SC(=N)NC1=O
• InChI: InChI=1S/C19H21N3O2S/c1-2-13-3-6-15(21-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(23)22-19(20)25-17/h3-8,12,17H,2,9-11H2,1H3,(H2,20,22,23)
• InChIKey: ABGJULHDDNEULW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl}methyl)-2-imino-1,3-thiazolidin-4-one
• IUPAC传统名: 5-({4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl}methyl)-2-imino-1,3-thiazolidin-4-one
• 别名: 5-{4-[2-(5-Ethyl-2-pyridyl)ethoxy]benzyl}-2-imino-4-thiazolidinone

登记号

• CAS号: 105355-26-8

理论计算性质

• Acid pKa: 8.872299
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2282152
• LogD (pH = 7.4): 3.5656016
• Log P: 3.585592
• 摩尔折射率: 109.8628 cm^3
• 极化性: 38.572502 Å^3
• 极化表面积: 75.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%