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

• ChemBase编号: 471556
• 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(C(c1cc(OC)ccc1)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: COc1cccc(c1)C(N(Cc1nc(oc1C)c1ccc(cc1F)F)C)C
• InChI: InChI=1S/C21H22F2N2O2/c1-13(15-6-5-7-17(10-15)26-4)25(3)12-20-14(2)27-21(24-20)18-9-8-16(22)11-19(18)23/h5-11,13H,12H2,1-4H3
• InChIKey: AEWFPJPRKGPAKJ-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}[1-(3-methoxyphenyl)ethyl]methylamine
• IUPAC传统名: {[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}[1-(3-methoxyphenyl)ethyl]methylamine
• 别名: N-{[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-(3-methoxyphenyl)-N-methylethanamine

理论计算性质

JChem

• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5125046
• LogD (pH = 7.4): 4.117633
• Log P: 4.431118
• 摩尔折射率: 110.9666 cm^3
• 极化性: 38.66994 Å^3

Provided by Chembridge

• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 4.28
• LOG S: -4.08