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

• ChemBase编号: 479397
• 分子式: C22H21FN4O3
• 平均质量: 408.4255432
• 单一同位素质量: 408.15976877
• SMILES: c1(nc(c(o1)C)CN(Cc1nc(no1)c1ccccc1)C)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1oc(c(n1)CN(Cc1onc(n1)c1ccccc1)C)C
• InChI: InChI=1S/C22H21FN4O3/c1-14-19(24-22(29-14)17-10-9-16(28-3)11-18(17)23)12-27(2)13-20-25-21(26-30-20)15-7-5-4-6-8-15/h4-11H,12-13H2,1-3H3
• InChIKey: NBBQMAYSZVNNRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8323092
• LogD (pH = 7.4): 4.281044
• Log P: 4.291189
• 摩尔折射率: 131.6856 cm^3
• 极化性: 42.561684 Å^3
• 极化表面积: 77.42 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: 7
• 质子供体: 0
• Log P: 3.43
• LOG S: -3.73
• 极化表面积: 77.42 Å^2
• 可自由旋转的化学键: 6