[(4-fluorophenyl)methyl][(1-methyl-1H-imidazol-2-yl)methyl](prop-2-en-1-yl)amine

• ChemBase编号: 351260
• 分子式: C15H18FN3
• 平均质量: 259.3219232
• 单一同位素质量: 259.14847581
• SMILES: c1(n(ccn1)C)CN(Cc1ccc(F)cc1)CC=C
• Canonical SMILES: C=CCN(Cc1nccn1C)Cc1ccc(cc1)F
• InChI: InChI=1S/C15H18FN3/c1-3-9-19(12-15-17-8-10-18(15)2)11-13-4-6-14(16)7-5-13/h3-8,10H,1,9,11-12H2,2H3
• InChIKey: IDHNDZYJEPTECM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-fluorophenyl)methyl][(1-methyl-1H-imidazol-2-yl)methyl](prop-2-en-1-yl)amine
• IUPAC传统名: [(4-fluorophenyl)methyl][(1-methylimidazol-2-yl)methyl]prop-2-en-1-ylamine
• 别名: N-(4-fluorobenzyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]prop-2-en-1-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8104724
• LogD (pH = 7.4): 2.6470244
• Log P: 2.6914399
• 摩尔折射率: 75.7709 cm^3
• 极化性: 28.63301 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.51
• LOG S: -2.22
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 6