[(4-methoxy-2,3-dimethylphenyl)methyl](methyl)[1-(pyridin-2-yl)ethyl]amine

• ChemBase编号: 850080
• 分子式: C18H24N2O
• 平均质量: 284.39596
• 单一同位素质量: 284.1888634
• SMILES: c1(c(CN(C(c2ncccc2)C)C)ccc(c1C)OC)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN(C(c1ccccn1)C)C
• InChI: InChI=1S/C18H24N2O/c1-13-14(2)18(21-5)10-9-16(13)12-20(4)15(3)17-8-6-7-11-19-17/h6-11,15H,12H2,1-5H3
• InChIKey: GIVSZZCCKXCVCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-methoxy-2,3-dimethylphenyl)methyl](methyl)[1-(pyridin-2-yl)ethyl]amine
• IUPAC传统名: [(4-methoxy-2,3-dimethylphenyl)methyl](methyl)[1-(pyridin-2-yl)ethyl]amine
• 别名: (4-methoxy-2,3-dimethylbenzyl)methyl(1-pyridin-2-ylethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8548453
• LogD (pH = 7.4): 3.5286808
• Log P: 3.940851
• 摩尔折射率: 87.5737 cm^3
• 极化性: 33.991314 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.37
• LOG S: -1.85
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5