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

• ChemBase编号: 676659
• 分子式: C16H18F2N2O2
• 平均质量: 308.3231264
• 单一同位素质量: 308.13363427
• SMILES: c1(nc(c(o1)C)CN(C1CCOC1)C)c1c(cc(cc1)F)F
• Canonical SMILES: CN(C1COCC1)Cc1nc(oc1C)c1ccc(cc1F)F
• InChI: InChI=1S/C16H18F2N2O2/c1-10-15(8-20(2)12-5-6-21-9-12)19-16(22-10)13-4-3-11(17)7-14(13)18/h3-4,7,12H,5-6,8-9H2,1-2H3
• InChIKey: BNTKASHUMGAPDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 0.6432104
• LogD (pH = 7.4): 2.13501
• Log P: 2.3489676
• 摩尔折射率: 89.0821 cm^3
• 极化性: 30.267515 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0

Provided by Chembridge

• Log P: 2.34
• LOG S: -2.06
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0