{[4-(4-methoxy-2,5-dimethylphenyl)phenyl]methyl}dimethylamine

• ChemBase编号: 847110
• 分子式: C18H23NO
• 平均质量: 269.38132
• 单一同位素质量: 269.17796436
• SMILES: c1(cc(c(cc1C)OC)C)c1ccc(CN(C)C)cc1
• Canonical SMILES: COc1cc(C)c(cc1C)c1ccc(cc1)CN(C)C
• InChI: InChI=1S/C18H23NO/c1-13-11-18(20-5)14(2)10-17(13)16-8-6-15(7-9-16)12-19(3)4/h6-11H,12H2,1-5H3
• InChIKey: BYRVKPHDCIOCIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(4-methoxy-2,5-dimethylphenyl)phenyl]methyl}dimethylamine
• IUPAC传统名: {[4-(4-methoxy-2,5-dimethylphenyl)phenyl]methyl}dimethylamine
• 别名: 1-(4'-methoxy-2',5'-dimethylbiphenyl-4-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2862494
• LogD (pH = 7.4): 2.925427
• Log P: 4.4310393
• 摩尔折射率: 86.2825 cm^3
• 极化性: 34.50322 Å^3
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.48
• LOG S: -3.98
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 4