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

• ChemBase编号: 784961
• 分子式: C17H20F2N2O
• 平均质量: 306.3503064
• 单一同位素质量: 306.15436971
• SMILES: c1(nc(c(o1)C)CN(CC(=C)C)CC)c1c(ccc(c1)F)F
• Canonical SMILES: CCN(Cc1nc(oc1C)c1cc(F)ccc1F)CC(=C)C
• InChI: InChI=1S/C17H20F2N2O/c1-5-21(9-11(2)3)10-16-12(4)22-17(20-16)14-8-13(18)6-7-15(14)19/h6-8H,2,5,9-10H2,1,3-4H3
• InChIKey: NNGCMESOBZJOMX-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}(ethyl)(2-methylprop-2-en-1-yl)amine
• IUPAC传统名: {[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(ethyl)(2-methylprop-2-en-1-yl)amine
• 别名: N-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-ethyl-2-methyl-2-propen-1-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6212399
• LogD (pH = 7.4): 3.3194468
• Log P: 3.7791603
• 摩尔折射率: 93.6653 cm^3
• 极化性: 31.84714 Å^3
• 极化表面积: 29.27 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: 3
• 质子供体: 0
• Log P: 3.98
• LOG S: -3.48
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 5