[(2-chloro-6-fluoro-3-methoxyphenyl)methyl](1H-imidazol-2-ylmethyl)methylamine

• ChemBase编号: 551309
• 分子式: C13H15ClFN3O
• 平均质量: 283.7291032
• 单一同位素质量: 283.08876802
• SMILES: c1(c(c(ccc1F)OC)Cl)CN(Cc1ncc[nH]1)C
• Canonical SMILES: COc1ccc(c(c1Cl)CN(Cc1ncc[nH]1)C)F
• InChI: InChI=1S/C13H15ClFN3O/c1-18(8-12-16-5-6-17-12)7-9-10(15)3-4-11(19-2)13(9)14/h3-6H,7-8H2,1-2H3,(H,16,17)
• InChIKey: XNLMWMHZOTTZIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-chloro-6-fluoro-3-methoxyphenyl)methyl](1H-imidazol-2-ylmethyl)methylamine
• IUPAC传统名: [(2-chloro-6-fluoro-3-methoxyphenyl)methyl](1H-imidazol-2-ylmethyl)methylamine
• 别名: (2-chloro-6-fluoro-3-methoxybenzyl)(1H-imidazol-2-ylmethyl)methylamine

理论计算性质

JChem

• Acid pKa: 12.618472
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5318168
• LogD (pH = 7.4): 2.1568208
• Log P: 2.1828876
• 摩尔折射率: 72.9795 cm^3
• 极化性: 27.900867 Å^3
• 极化表面积: 41.15 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: 1
• Log P: 2.31
• LOG S: -2.23
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5