methyl 3-[({3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}({[2-(dimethylcarbamoyl)ethyl]sulfanyl})methyl)sulfanyl]propanoate

• ChemBase编号: 174664
• 分子式: C27H29ClN2O3S2
• 平均质量: 529.11376
• 单一同位素质量: 528.13081248
• SMILES: c1(ccc2c(c1)nc(cc2)/C=C/c1cc(ccc1)C(SCCC(=O)N(C)C)SCCC(=O)OC)Cl
• Canonical SMILES: COC(=O)CCSC(c1cccc(c1)/C=C/c1ccc2c(n1)cc(cc2)Cl)SCCC(=O)N(C)C
• InChI: InChI=1S/C27H29ClN2O3S2/c1-30(2)25(31)13-15-34-27(35-16-14-26(32)33-3)21-6-4-5-19(17-21)7-11-23-12-9-20-8-10-22(28)18-24(20)29-23/h4-12,17-18,27H,13-16H2,1-3H3/b11-7+
• InChIKey: LKJDBNVYDOBYMF-YRNVUSSQSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[({3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}({[2-(dimethylcarbamoyl)ethyl]sulfanyl})methyl)sulfanyl]propanoate
• IUPAC传统名: methyl 3-[({3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}({[2-(dimethylcarbamoyl)ethyl]sulfanyl})methyl)sulfanyl]propanoate
• 别名: 3-[[[3-[(1E)-2-(7-Chloro-2-quinolinyl)ethenyl]phenyl][[3-(dimethylamino)-3-oxopropyl]thio]methyl]thio]propanoic Acid Methyl Ester; MK-571 Methyl Ester

登记号

• CAS号: 120443-15-4
• PubChem SID: 164230574
• PubChem CID: 10256410

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.0724406
• LogD (pH = 7.4): 6.074308
• Log P: 6.0743318
• 摩尔折射率: 147.2889 cm^3
• 极化性: 58.510273 Å^3
• 极化表面积: 59.5 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: Dichloromethane; Ethyl Acetate
• 外观: Yellow Oil

详细说明

Toronto Research Chemicals - M424510

Precursor to MK-571.