N-[(3,4,5-trimethoxyphenyl)methyl]cycloheptanamine

• ChemBase编号: 310791
• 分子式: C17H27NO3
• 平均质量: 293.40118
• 单一同位素质量: 293.19909373
• SMILES: c1(c(cc(cc1OC)CNC1CCCCCC1)OC)OC
• Canonical SMILES: COc1cc(CNC2CCCCCC2)cc(c1OC)OC
• InChI: InChI=1S/C17H27NO3/c1-19-15-10-13(11-16(20-2)17(15)21-3)12-18-14-8-6-4-5-7-9-14/h10-11,14,18H,4-9,12H2,1-3H3
• InChIKey: LKZYJHOBZAMOTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4,5-trimethoxyphenyl)methyl]cycloheptanamine
• IUPAC传统名: N-[(3,4,5-trimethoxyphenyl)methyl]cycloheptanamine
• 别名: N-(3,4,5-trimethoxybenzyl)cycloheptanamine

登记号

• CAS号: 356075-79-1
• MDL号: MFCD02208542

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.09464962
• LogD (pH = 7.4): 0.93512684
• Log P: 3.3024201
• 摩尔折射率: 84.3108 cm^3
• 极化性: 33.409607 Å^3
• 极化表面积: 39.72 Å^2