{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}[2-(1H-imidazol-1-yl)ethyl]methylamine

• ChemBase编号: 816496
• 分子式: C17H18F2N4O
• 平均质量: 332.3478264
• 单一同位素质量: 332.14486766
• SMILES: c1(nc(c(o1)C)CN(CCn1cncc1)C)c1c(ccc(c1)F)F
• Canonical SMILES: CN(Cc1nc(oc1C)c1cc(F)ccc1F)CCn1cncc1
• InChI: InChI=1S/C17H18F2N4O/c1-12-16(10-22(2)7-8-23-6-5-20-11-23)21-17(24-12)14-9-13(18)3-4-15(14)19/h3-6,9,11H,7-8,10H2,1-2H3
• InChIKey: OSVGXFIDHXYHKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}[2-(1H-imidazol-1-yl)ethyl]methylamine
• IUPAC传统名: {[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}[2-(imidazol-1-yl)ethyl]methylamine
• 别名: N-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-(1H-imidazol-1-yl)-N-methylethanamine

理论计算性质

JChem

• LogD (pH = 7.4): 2.0405326
• Log P: 2.3546681
• 摩尔折射率: 97.4125 cm^3
• 极化性: 32.93836 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.34638423

Provided by Chembridge

• Log P: 2.28
• LOG S: -3.13
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0