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

• ChemBase编号: 448474
• 分子式: C17H23FN2O2
• 平均质量: 306.3751232
• 单一同位素质量: 306.17435621
• SMILES: n1c(c(oc1c1cc(F)ccc1)C)CN(C(C)C)CCOC
• Canonical SMILES: COCCN(C(C)C)Cc1nc(oc1C)c1cccc(c1)F
• InChI: InChI=1S/C17H23FN2O2/c1-12(2)20(8-9-21-4)11-16-13(3)22-17(19-16)14-6-5-7-15(18)10-14/h5-7,10,12H,8-9,11H2,1-4H3
• InChIKey: JNALGENJSFNAKT-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)(propan-2-yl)amine
• IUPAC传统名: {[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(isopropyl)(2-methoxyethyl)amine
• 别名: N-{[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-(2-methoxyethyl)-2-propanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7649834
• LogD (pH = 7.4): 2.4932604
• Log P: 3.031447
• 摩尔折射率: 95.4665 cm^3
• 极化性: 33.108345 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: 3.08
• LOG S: -2.05
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5