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

• ChemBase编号: 556964
• 分子式: C21H19FN4O2
• 平均质量: 378.3995632
• 单一同位素质量: 378.14920409
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN(Cc1cc(no1)c1ccccc1)C
• Canonical SMILES: CN(Cc1onc(c1)c1ccccc1)Cc1onc(n1)Cc1cccc(c1)F
• InChI: InChI=1S/C21H19FN4O2/c1-26(13-18-12-19(24-27-18)16-7-3-2-4-8-16)14-21-23-20(25-28-21)11-15-6-5-9-17(22)10-15/h2-10,12H,11,13-14H2,1H3
• InChIKey: MYZLEJJJPGRPBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9522734
• LogD (pH = 7.4): 4.4536304
• Log P: 4.465834
• 摩尔折射率: 104.8028 cm^3
• 极化性: 40.016724 Å^3
• 极化表面积: 68.19 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: 6
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.04
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 7