3-[({3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}[(3-methoxy-3-oxopropyl)sulfanyl]methyl)sulfanyl]propanoic acid

• ChemBase编号: 163742
• 分子式: C25H24ClNO4S2
• 平均质量: 502.04536
• 单一同位素质量: 501.08352793
• SMILES: c1(ccc2c(c1)nc(cc2)/C=C/c1cc(ccc1)C(SCCC(=O)OC)SCCC(=O)O)Cl
• Canonical SMILES: COC(=O)CCSC(c1cccc(c1)/C=C/c1ccc2c(n1)cc(cc2)Cl)SCCC(=O)O
• InChI: InChI=1S/C25H24ClNO4S2/c1-31-24(30)12-14-33-25(32-13-11-23(28)29)19-4-2-3-17(15-19)5-9-21-10-7-18-6-8-20(26)16-22(18)27-21/h2-10,15-16,25H,11-14H2,1H3,(H,28,29)/b9-5+
• InChIKey: FUNFCFISWSRFDG-WEVVVXLNSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}[(3-methoxy-3-oxopropyl)sulfanyl]methyl)sulfanyl]propanoic acid
• IUPAC传统名: 3-[({3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}[(3-methoxy-3-oxopropyl)sulfanyl]methyl)sulfanyl]propanoic acid
• 别名: (E)-3-[[[(2-Carboxyethyl)thio][3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]methyl]thio]propanoic Acid 1-Methyl Ester

登记号

• PubChem SID: 162257877
• PubChem CID: 14704402

理论计算性质

• Acid pKa: 4.203178
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.0785074
• LogD (pH = 7.4): 3.375778
• Log P: 6.150974
• 摩尔折射率: 135.6733 cm^3
• 极化性: 54.12384 Å^3
• 极化表面积: 76.49 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Yellow Foam

详细说明

Toronto Research Chemicals - C178175

Intermediate in the preparation of MK-571.