[(3-fluoro-2-methylphenyl)methyl](methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine

• ChemBase编号: 382045
• 分子式: C14H18FN3
• 平均质量: 247.3112232
• 单一同位素质量: 247.14847581
• SMILES: n1c([nH]cc1C)CN(Cc1c(c(F)ccc1)C)C
• Canonical SMILES: CN(Cc1cccc(c1C)F)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C14H18FN3/c1-10-7-16-14(17-10)9-18(3)8-12-5-4-6-13(15)11(12)2/h4-7H,8-9H2,1-3H3,(H,16,17)
• InChIKey: ADWDRWIHJFBDTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-fluoro-2-methylphenyl)methyl](methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: [(3-fluoro-2-methylphenyl)methyl](methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine
• 别名: (3-fluoro-2-methylbenzyl)methyl[(4-methyl-1H-imidazol-2-yl)methyl]amine

理论计算性质

JChem

• Acid pKa: 14.010587
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1836661
• LogD (pH = 7.4): 2.300763
• Log P: 2.3813057
• 摩尔折射率: 71.3442 cm^3
• 极化性: 26.962904 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: 2.67
• LOG S: -2.28
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4