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

• ChemBase编号: 411098
• 分子式: C16H17FN4O2
• 平均质量: 316.3301832
• 单一同位素质量: 316.13355402
• SMILES: n1c(c(oc1c1ccc(cc1)F)C)CN(Cc1nonc1C)C
• Canonical SMILES: CN(Cc1nonc1C)Cc1nc(oc1C)c1ccc(cc1)F
• InChI: InChI=1S/C16H17FN4O2/c1-10-14(20-23-19-10)8-21(3)9-15-11(2)22-16(18-15)12-4-6-13(17)7-5-12/h4-7H,8-9H2,1-3H3
• InChIKey: NFCGOMKCIPCOMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine
• IUPAC传统名: {[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine
• 别名: 1-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5409195
• LogD (pH = 7.4): 1.8260291
• Log P: 1.8311998
• 摩尔折射率: 94.3081 cm^3
• 极化性: 31.566624 Å^3
• 极化表面积: 68.19 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: 6
• 质子供体: 0
• Log P: 2.14
• LOG S: -2.22
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 5