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

• ChemBase编号: 658484
• 分子式: C15H20FN3
• 平均质量: 261.3378032
• 单一同位素质量: 261.16412588
• SMILES: n1(c(ncc1)C)CCN(Cc1cc(c(cc1)F)C)C
• Canonical SMILES: CN(Cc1ccc(c(c1)C)F)CCn1ccnc1C
• InChI: InChI=1S/C15H20FN3/c1-12-10-14(4-5-15(12)16)11-18(3)8-9-19-7-6-17-13(19)2/h4-7,10H,8-9,11H2,1-3H3
• InChIKey: NTXOSIIZQPQSKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.9480939
• LogD (pH = 7.4): 1.34463
• Log P: 2.6007576
• 摩尔折射率: 76.2395 cm^3
• 极化性: 28.723593 Å^3
• 极化表面积: 21.06 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: 2
• 质子供体: 0
• Log P: 2.55
• LOG S: -2.28
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5