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

• ChemBase编号: 631091
• 分子式: C22H21FN4O
• 平均质量: 376.4267432
• 单一同位素质量: 376.16993953
• SMILES: n1c(c(oc1c1cc(F)ccc1)C)CN(Cc1cc(n2nccc2)ccc1)C
• Canonical SMILES: CN(Cc1nc(oc1C)c1cccc(c1)F)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C22H21FN4O/c1-16-21(25-22(28-16)18-7-4-8-19(23)13-18)15-26(2)14-17-6-3-9-20(12-17)27-11-5-10-24-27/h3-13H,14-15H2,1-2H3
• InChIKey: XSHSGCWYFDKJQV-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){[3-(1H-pyrazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: {[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl){[3-(pyrazol-1-yl)phenyl]methyl}amine
• 别名: 1-[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0677195
• LogD (pH = 7.4): 3.7276425
• Log P: 4.115331
• 摩尔折射率: 118.2299 cm^3
• 极化性: 41.717037 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.95
• LOG S: -4.95
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6