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

• ChemBase编号: 771604
• 分子式: C17H17F2N3O2
• 平均质量: 333.3325864
• 单一同位素质量: 333.12888324
• SMILES: c1(nc(c(o1)C)CN(C(c1nocc1)C)C)c1c(c(F)ccc1)F
• Canonical SMILES: CN(C(c1nocc1)C)Cc1nc(oc1C)c1cccc(c1F)F
• InChI: InChI=1S/C17H17F2N3O2/c1-10(14-7-8-23-21-14)22(3)9-15-11(2)24-17(20-15)12-5-4-6-13(18)16(12)19/h4-8,10H,9H2,1-3H3
• InChIKey: DVQKWJVKXSYAMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6777563
• LogD (pH = 7.4): 3.1749618
• Log P: 3.186996
• 摩尔折射率: 95.4983 cm^3
• 极化性: 32.216846 Å^3
• 极化表面积: 55.3 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: 5
• 质子供体: 0
• Log P: 2.27
• LOG S: -2.81
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 5