methyl 2-chloro-3-{4-[(1-methylcyclohexyl)methoxy]phenyl}propanoate

• ChemBase编号: 173450
• 分子式: C18H25ClO3
• 平均质量: 324.8423
• 单一同位素质量: 324.14922234
• SMILES: C1CCCC(C1)(C)COc1ccc(cc1)CC(C(=O)OC)Cl
• Canonical SMILES: COC(=O)C(Cc1ccc(cc1)OCC1(C)CCCCC1)Cl
• InChI: InChI=1S/C18H25ClO3/c1-18(10-4-3-5-11-18)13-22-15-8-6-14(7-9-15)12-16(19)17(20)21-2/h6-9,16H,3-5,10-13H2,1-2H3
• InChIKey: DVYYNRIKYRXTOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-chloro-3-{4-[(1-methylcyclohexyl)methoxy]phenyl}propanoate
• IUPAC传统名: methyl 2-chloro-3-{4-[(1-methylcyclohexyl)methoxy]phenyl}propanoate
• 别名: α-Chloro-4-[(1-methylcyclohexyl)methoxy]benzenepropanoic Acid Methyl Ester; Methyl 2-Chloro-3-[4-(1-methylcyclohexylmethoxy)phenyl] Propionate

登记号

• CAS号: 85003-07-2
• PubChem SID: 164229360
• PubChem CID: 4225503

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.0195956
• LogD (pH = 7.4): 5.0195956
• Log P: 5.0195956
• 摩尔折射率: 87.8852 cm^3
• 极化性: 34.961617 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Acetone; Dichloromethane; Ethyl Acetate; Methanol
• 外观: Brown-Yellow Oil

参考文献

• Clark, D.A., et al.: J. Med. Chem., 34, 319-325 (1991)
• Sohda, T., et al.: Chem. Pharm. Bull., 30(1991)
• 3580-3600, (1982)