[(3-chloro-2,6-difluorophenyl)methyl](methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine

• ChemBase编号: 778949
• 分子式: C13H14ClF2N3
• 平均质量: 285.7201664
• 单一同位素质量: 285.08443158
• SMILES: c1(c(c(ccc1F)Cl)F)CN(Cc1nc(c[nH]1)C)C
• Canonical SMILES: CN(Cc1c(F)ccc(c1F)Cl)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C13H14ClF2N3/c1-8-5-17-12(18-8)7-19(2)6-9-11(15)4-3-10(14)13(9)16/h3-5H,6-7H2,1-2H3,(H,17,18)
• InChIKey: YFMWPPLCVFGFFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-chloro-2,6-difluorophenyl)methyl](methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: [(3-chloro-2,6-difluorophenyl)methyl](methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine
• 别名: (3-chloro-2,6-difluorobenzyl)methyl[(4-methyl-1H-imidazol-2-yl)methyl]amine

理论计算性质

JChem

• Acid pKa: 14.010586
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9586594
• LogD (pH = 7.4): 2.5940747
• Log P: 2.614631
• 摩尔折射率: 71.3242 cm^3
• 极化性: 26.853512 Å^3
• 极化表面积: 31.92 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: 1
• Log P: 2.96
• LOG S: -2.8
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4