[(2,3-difluoro-6-methoxyphenyl)methyl](1H-imidazol-2-ylmethyl)methylamine

• ChemBase编号: 572548
• 分子式: C13H15F2N3O
• 平均质量: 267.2745064
• 单一同位素质量: 267.11831856
• SMILES: c1(c(c(ccc1OC)F)F)CN(Cc1ncc[nH]1)C
• Canonical SMILES: COc1ccc(c(c1CN(Cc1ncc[nH]1)C)F)F
• InChI: InChI=1S/C13H15F2N3O/c1-18(8-12-16-5-6-17-12)7-9-11(19-2)4-3-10(14)13(9)15/h3-6H,7-8H2,1-2H3,(H,16,17)
• InChIKey: OKGFKULXPYRZES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,3-difluoro-6-methoxyphenyl)methyl](1H-imidazol-2-ylmethyl)methylamine
• IUPAC传统名: [(2,3-difluoro-6-methoxyphenyl)methyl](1H-imidazol-2-ylmethyl)methylamine
• 别名: (2,3-difluoro-6-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): 1.0648164
• LogD (pH = 7.4): 1.695186
• Log P: 1.7215447
• 摩尔折射率: 68.3911 cm^3
• 极化性: 25.690453 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: 1.75
• LOG S: -1.64
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5