[(2,3-difluorophenyl)methyl](methyl)[(3-phenyl-1,2-oxazol-5-yl)methyl]amine

• ChemBase编号: 384303
• 分子式: C18H16F2N2O
• 平均质量: 314.3292464
• 单一同位素质量: 314.12306958
• SMILES: n1c(cc(o1)CN(Cc1c(c(F)ccc1)F)C)c1ccccc1
• Canonical SMILES: CN(Cc1cccc(c1F)F)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C18H16F2N2O/c1-22(11-14-8-5-9-16(19)18(14)20)12-15-10-17(21-23-15)13-6-3-2-4-7-13/h2-10H,11-12H2,1H3
• InChIKey: SYUDJFGIIQUGPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,3-difluorophenyl)methyl](methyl)[(3-phenyl-1,2-oxazol-5-yl)methyl]amine
• IUPAC传统名: [(2,3-difluorophenyl)methyl](methyl)[(3-phenyl-1,2-oxazol-5-yl)methyl]amine
• 别名: (2,3-difluorobenzyl)methyl[(3-phenyl-5-isoxazolyl)methyl]amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0714145
• LogD (pH = 7.4): 4.172221
• Log P: 4.2421417
• 摩尔折射率: 85.7298 cm^3
• 极化性: 33.198338 Å^3
• 极化表面积: 29.27 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: 3
• 质子供体: 0
• Log P: 3.32
• LOG S: -3.32
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 5