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

• ChemBase编号: 701727
• 分子式: C17H22F2N2O2
• 平均质量: 324.3655864
• 单一同位素质量: 324.16493439
• SMILES: c1(nc(c(o1)C)CN(C(C)C)CCOC)c1c(cc(cc1)F)F
• Canonical SMILES: COCCN(C(C)C)Cc1nc(oc1C)c1ccc(cc1F)F
• InChI: InChI=1S/C17H22F2N2O2/c1-11(2)21(7-8-22-4)10-16-12(3)23-17(20-16)14-6-5-13(18)9-15(14)19/h5-6,9,11H,7-8,10H2,1-4H3
• InChIKey: LLJQFNIZKYGPMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(2-methoxyethyl)(propan-2-yl)amine
• IUPAC传统名: {[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(isopropyl)(2-methoxyethyl)amine
• 别名: N-{[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-(2-methoxyethyl)-2-propanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.923835
• LogD (pH = 7.4): 2.6481142
• Log P: 3.1741488
• 摩尔折射率: 95.6829 cm^3
• 极化性: 32.811573 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.23
• LOG S: -2.22
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5