ethyl 2-[(1-ethoxy-3-{4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl}-1-oxopropan-2-yl)disulfanyl]-3-{4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl}propanoate

• ChemBase编号: 178542
• 分子式: C40H48N2O6S2
• 平均质量: 716.94892
• 单一同位素质量: 716.29537927
• SMILES: n1cc(ccc1CCOc1ccc(cc1)CC(SSC(Cc1ccc(OCCc2ncc(cc2)CC)cc1)C(=O)OCC)C(=O)OCC)CC
• Canonical SMILES: CCOC(=O)C(Cc1ccc(cc1)OCCc1ccc(cn1)CC)SSC(C(=O)OCC)Cc1ccc(cc1)OCCc1ccc(cn1)CC
• InChI: InChI=1S/C40H48N2O6S2/c1-5-29-9-15-33(41-27-29)21-23-47-35-17-11-31(12-18-35)25-37(39(43)45-7-3)49-50-38(40(44)46-8-4)26-32-13-19-36(20-14-32)48-24-22-34-16-10-30(6-2)28-42-34/h9-20,27-28,37-38H,5-8,21-26H2,1-4H3
• InChIKey: XXXWCSPZHMJCDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(1-ethoxy-3-{4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl}-1-oxopropan-2-yl)disulfanyl]-3-{4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl}propanoate
• IUPAC传统名: ethyl 2-[(1-ethoxy-3-{4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl}-1-oxopropan-2-yl)disulfanyl]-3-{4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl}propanoate
• 别名: α-Thio-4-[2-(5-ethyl-2-pyridinyl)ethoxy]benzenepropanoic Acid Ethyl Ester Disulfide

登记号

• PubChem SID: 164234452
• PubChem CID: 71752524

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 8.143972
• LogD (pH = 7.4): 8.843571
• Log P: 8.85807
• 摩尔折射率: 201.8874 cm^3
• 极化性: 79.20792 Å^3
• 极化表面积: 96.84 Å^2
• 可自由旋转的化学键: 23
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane
• 外观: Pale Yellow Oil