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

• ChemBase编号: 310936
• 分子式: C17H27NO3
• 平均质量: 293.40118
• 单一同位素质量: 293.19909373
• SMILES: c1(c(cc(c(c1)OC)OC)OC)CNC1CCCCCC1
• Canonical SMILES: COc1cc(OC)c(cc1CNC1CCCCCC1)OC
• InChI: InChI=1S/C17H27NO3/c1-19-15-11-17(21-3)16(20-2)10-13(15)12-18-14-8-6-4-5-7-9-14/h10-11,14,18H,4-9,12H2,1-3H3
• InChIKey: XMPQULBLBNXUGO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 418778-25-3
• MDL号: MFCD02208651

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.14769308
• LogD (pH = 7.4): 1.3277769
• Log P: 3.3024201
• 摩尔折射率: 84.3108 cm^3
• 极化性: 33.40738 Å^3
• 极化表面积: 39.72 Å^2