3-cyano-2-[(3-methoxyphenyl)methyl]propyl acetate

• ChemBase编号: 159114
• 分子式: C14H17NO3
• 平均质量: 247.28968
• 单一同位素质量: 247.12084341
• SMILES: c1cc(cc(c1)CC(COC(=O)C)CC#N)OC
• Canonical SMILES: N#CCC(Cc1cccc(c1)OC)COC(=O)C
• InChI: InChI=1S/C14H17NO3/c1-11(16)18-10-13(6-7-15)8-12-4-3-5-14(9-12)17-2/h3-5,9,13H,6,8,10H2,1-2H3
• InChIKey: KZXGRAUCLFBPNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyano-2-[(3-methoxyphenyl)methyl]propyl acetate
• IUPAC传统名: 3-cyano-2-[(3-methoxyphenyl)methyl]propyl acetate
• 别名: β-[(Acetyloxy)methyl]-3-methoxy-benzenebutanenitrile

登记号

• PubChem SID: 162253249
• PubChem CID: 71312809

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7698287
• LogD (pH = 7.4): 1.7698287
• Log P: 1.7698287
• 摩尔折射率: 67.5619 cm^3
• 极化性: 26.348148 Å^3
• 极化表面积: 59.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol

详细说明

Toronto Research Chemicals - A187505

Intermediate in the preparation of rac Enterolactone (E558950).