{[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(2-methoxyethyl)methylamine

• ChemBase编号: 351822
• 分子式: C15H19FN2O2
• 平均质量: 278.3219632
• 单一同位素质量: 278.14305608
• SMILES: n1c(c(oc1c1cc(F)ccc1)C)CN(CCOC)C
• Canonical SMILES: COCCN(Cc1nc(oc1C)c1cccc(c1)F)C
• InChI: InChI=1S/C15H19FN2O2/c1-11-14(10-18(2)7-8-19-3)17-15(20-11)12-5-4-6-13(16)9-12/h4-6,9H,7-8,10H2,1-3H3
• InChIKey: JANZTMNZLZYELN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(2-methoxyethyl)methylamine
• IUPAC传统名: {[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(2-methoxyethyl)methylamine
• 别名: N-{[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-methoxy-N-methylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5105531
• LogD (pH = 7.4): 2.0267637
• Log P: 2.2580638
• 摩尔折射率: 86.2991 cm^3
• 极化性: 29.431509 Å^3
• 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.24
• LOG S: -2.06
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5