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

• ChemBase编号: 675996
• 分子式: C17H20F2N2O2
• 平均质量: 322.3497064
• 单一同位素质量: 322.14928433
• SMILES: n1c(c(oc1c1cc(cc(c1)F)F)C)CN(C1CCOCC1)C
• Canonical SMILES: CN(C1CCOCC1)Cc1nc(oc1C)c1cc(F)cc(c1)F
• InChI: InChI=1S/C17H20F2N2O2/c1-11-16(10-21(2)15-3-5-22-6-4-15)20-17(23-11)12-7-13(18)9-14(19)8-12/h7-9,15H,3-6,10H2,1-2H3
• InChIKey: JOBSXKRZRSBQNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.27329057
• LogD (pH = 7.4): 1.500121
• Log P: 2.4089274
• 摩尔折射率: 93.9475 cm^3
• 极化性: 32.09486 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.91
• LOG S: -2.78
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4