N-[2-(3,4-dimethoxyphenyl)ethyl]cycloheptanamine

• ChemBase编号: 310789
• 分子式: C17H27NO2
• 平均质量: 277.40178
• 单一同位素质量: 277.20417911
• SMILES: c1(c(ccc(c1)CCNC1CCCCCC1)OC)OC
• Canonical SMILES: COc1cc(CCNC2CCCCCC2)ccc1OC
• InChI: InChI=1S/C17H27NO2/c1-19-16-10-9-14(13-17(16)20-2)11-12-18-15-7-5-3-4-6-8-15/h9-10,13,15,18H,3-8,11-12H2,1-2H3
• InChIKey: PDMKINSAGUMOON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]cycloheptanamine
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]cycloheptanamine
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]cycloheptanamine

登记号

• CAS号: 353772-45-9
• MDL号: MFCD02051510

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5133595
• LogD (pH = 7.4): 0.8532425
• Log P: 3.7487526
• 摩尔折射率: 82.6026 cm^3
• 极化性: 32.668667 Å^3
• 极化表面积: 30.49 Å^2