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

• ChemBase编号: 441681
• 分子式: C21H22F2N2O2
• 平均质量: 372.4083864
• 单一同位素质量: 372.16493439
• SMILES: c1(nc(c(o1)C)CN(CCOc1ccc(cc1)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccc(cc1F)F)CCOc1ccc(cc1)C
• InChI: InChI=1S/C21H22F2N2O2/c1-14-4-7-17(8-5-14)26-11-10-25(3)13-20-15(2)27-21(24-20)18-9-6-16(22)12-19(18)23/h4-9,12H,10-11,13H2,1-3H3
• InChIKey: MRXJONUYKYLEDY-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}(methyl)[2-(4-methylphenoxy)ethyl]amine
• IUPAC传统名: {[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[2-(4-methylphenoxy)ethyl]amine
• 别名: N-{[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methyl-2-(4-methylphenoxy)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.742615
• LogD (pH = 7.4): 4.320645
• Log P: 4.605212
• 摩尔折射率: 111.0654 cm^3
• 极化性: 38.59889 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: 4.82
• LOG S: -4.84
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 7