[(2,3-difluoro-6-methoxyphenyl)methyl](ethyl)(pyridin-2-ylmethyl)amine

• ChemBase编号: 563517
• 分子式: C16H18F2N2O
• 平均质量: 292.3237264
• 单一同位素质量: 292.13871965
• SMILES: c1(c(c(ccc1OC)F)F)CN(Cc1ncccc1)CC
• Canonical SMILES: CCN(Cc1c(OC)ccc(c1F)F)Cc1ccccn1
• InChI: InChI=1S/C16H18F2N2O/c1-3-20(10-12-6-4-5-9-19-12)11-13-15(21-2)8-7-14(17)16(13)18/h4-9H,3,10-11H2,1-2H3
• InChIKey: JJOZGYIUDLMIQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,3-difluoro-6-methoxyphenyl)methyl](ethyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: [(2,3-difluoro-6-methoxyphenyl)methyl](ethyl)(pyridin-2-ylmethyl)amine
• 别名: (2,3-difluoro-6-methoxybenzyl)ethyl(pyridin-2-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6557806
• LogD (pH = 7.4): 2.9812236
• Log P: 2.9874556
• 摩尔折射率: 78.1788 cm^3
• 极化性: 29.7566 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.94
• LOG S: -1.53
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 6