[(2-chloro-6-fluoro-3-methoxyphenyl)methyl](methyl)[1-(pyridin-4-yl)ethyl]amine

• ChemBase编号: 854182
• 分子式: C16H18ClFN2O
• 平均质量: 308.7783232
• 单一同位素质量: 308.10916911
• SMILES: c1(CN(C(c2ccncc2)C)C)c(c(ccc1F)OC)Cl
• Canonical SMILES: COc1ccc(c(c1Cl)CN(C(c1ccncc1)C)C)F
• InChI: InChI=1S/C16H18ClFN2O/c1-11(12-6-8-19-9-7-12)20(2)10-13-14(18)4-5-15(21-3)16(13)17/h4-9,11H,10H2,1-3H3
• InChIKey: LGXAVCRMYDAWLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-chloro-6-fluoro-3-methoxyphenyl)methyl](methyl)[1-(pyridin-4-yl)ethyl]amine
• IUPAC传统名: [(2-chloro-6-fluoro-3-methoxyphenyl)methyl](methyl)[1-(pyridin-4-yl)ethyl]amine
• 别名: (2-chloro-6-fluoro-3-methoxybenzyl)methyl(1-pyridin-4-ylethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5446877
• LogD (pH = 7.4): 3.3923688
• Log P: 3.4270937
• 摩尔折射率: 82.9596 cm^3
• 极化性: 31.982464 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: 3.29
• LOG S: -1.95
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5