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

• ChemBase编号: 561521
• 分子式: C17H18FN3O2
• 平均质量: 315.3421232
• 单一同位素质量: 315.13830505
• SMILES: n1c(c(oc1c1cc(F)ccc1)C)CN(C(c1nocc1)C)C
• Canonical SMILES: CN(C(c1nocc1)C)Cc1nc(oc1C)c1cccc(c1)F
• InChI: InChI=1S/C17H18FN3O2/c1-11(15-7-8-22-20-15)21(3)10-16-12(2)23-17(19-16)13-5-4-6-14(18)9-13/h4-9,11H,10H2,1-3H3
• InChIKey: PZEUBJPDGAEQOZ-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}(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• IUPAC传统名: {[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• 别名: N-{[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-(3-isoxazolyl)-N-methylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5209637
• LogD (pH = 7.4): 3.031693
• Log P: 3.044294
• 摩尔折射率: 95.2819 cm^3
• 极化性: 32.485176 Å^3
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.19
• LOG S: -2.61
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 5