[(2,3-difluorophenyl)methyl][2-(1H-imidazol-1-yl)ethyl]methylamine

• ChemBase编号: 653259
• 分子式: C13H15F2N3
• 平均质量: 251.2751064
• 单一同位素质量: 251.12340394
• SMILES: c1(c(c(F)ccc1)F)CN(CCn1cncc1)C
• Canonical SMILES: CN(Cc1cccc(c1F)F)CCn1cncc1
• InChI: InChI=1S/C13H15F2N3/c1-17(7-8-18-6-5-16-10-18)9-11-3-2-4-12(14)13(11)15/h2-6,10H,7-9H2,1H3
• InChIKey: PVFQCXMWICGBPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,3-difluorophenyl)methyl][2-(1H-imidazol-1-yl)ethyl]methylamine
• IUPAC传统名: [(2,3-difluorophenyl)methyl][2-(imidazol-1-yl)ethyl]methylamine
• 别名: (2,3-difluorobenzyl)[2-(1H-imidazol-1-yl)ethyl]methylamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.13232782
• LogD (pH = 7.4): 1.8114914
• Log P: 2.1069734
• 摩尔折射率: 66.974 cm^3
• 极化性: 24.894033 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: 1.97
• LOG S: -1.71
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5