dimethyl({[2-(3,4,5-trimethoxyphenoxy)phenyl]methyl})amine

• ChemBase编号: 691630
• 分子式: C18H23NO4
• 平均质量: 317.37952
• 单一同位素质量: 317.16270822
• SMILES: c1(c(cc(cc1OC)Oc1c(CN(C)C)cccc1)OC)OC
• Canonical SMILES: COc1cc(Oc2ccccc2CN(C)C)cc(c1OC)OC
• InChI: InChI=1S/C18H23NO4/c1-19(2)12-13-8-6-7-9-15(13)23-14-10-16(20-3)18(22-5)17(11-14)21-4/h6-11H,12H2,1-5H3
• InChIKey: OFWFWHDLYRDXPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[2-(3,4,5-trimethoxyphenoxy)phenyl]methyl})amine
• IUPAC传统名: dimethyl({[2-(3,4,5-trimethoxyphenoxy)phenyl]methyl})amine
• 别名: N,N-dimethyl-1-[2-(3,4,5-trimethoxyphenoxy)phenyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.26215786
• LogD (pH = 7.4): 2.0356479
• Log P: 2.941916
• 摩尔折射率: 90.2311 cm^3
• 极化性: 35.2565 Å^3
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.51
• LOG S: -1.8
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 7