N-[(4-methoxy-2,5-dimethylphenyl)methyl]cycloheptanamine

• ChemBase编号: 310856
• 分子式: C17H27NO
• 平均质量: 261.40238
• 单一同位素质量: 261.20926449
• SMILES: c1(cc(c(cc1C)OC)C)CNC1CCCCCC1
• Canonical SMILES: COc1cc(C)c(cc1C)CNC1CCCCCC1
• InChI: InChI=1S/C17H27NO/c1-13-11-17(19-3)14(2)10-15(13)12-18-16-8-6-4-5-7-9-16/h10-11,16,18H,4-9,12H2,1-3H3
• InChIKey: GDNLXFZLWXKKDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxy-2,5-dimethylphenyl)methyl]cycloheptanamine
• IUPAC传统名: N-[(4-methoxy-2,5-dimethylphenyl)methyl]cycloheptanamine
• 别名: N-(4-methoxy-2,5-dimethylbenzyl)cycloheptanamine

登记号

• CAS号: 356092-26-7
• MDL号: MFCD01653992

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4173982
• LogD (pH = 7.4): 1.9768481
• Log P: 4.644605
• 摩尔折射率: 81.4668 cm^3
• 极化性: 31.938423 Å^3
• 极化表面积: 21.26 Å^2