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

• ChemBase编号: 736879
• 分子式: C13H15ClFN3
• 平均质量: 267.7297032
• 单一同位素质量: 267.0938534
• SMILES: c1(c(c(ccc1F)C)Cl)CN(Cc1ncc[nH]1)C
• Canonical SMILES: CN(Cc1ncc[nH]1)Cc1c(F)ccc(c1Cl)C
• InChI: InChI=1S/C13H15ClFN3/c1-9-3-4-11(15)10(13(9)14)7-18(2)8-12-16-5-6-17-12/h3-6H,7-8H2,1-2H3,(H,16,17)
• InChIKey: XAGPGESDVYHUKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618472
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.193342
• LogD (pH = 7.4): 2.8274176
• Log P: 2.85398
• 摩尔折射率: 71.5575 cm^3
• 极化性: 27.095049 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: 2.93
• LOG S: -2.65
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4