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

• ChemBase编号: 475543
• 分子式: C22H21ClN4O
• 平均质量: 392.88134
• 单一同位素质量: 392.14038899
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: CN(Cc1nc(oc1C)c1cccc(c1)Cl)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C22H21ClN4O/c1-16-21(25-22(28-16)18-5-3-6-19(23)13-18)15-26(2)14-17-7-9-20(10-8-17)27-12-4-11-24-27/h3-13H,14-15H2,1-2H3
• InChIKey: OSVKRYYAOBRVLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl){[4-(1H-pyrazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: {[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl){[4-(pyrazol-1-yl)phenyl]methyl}amine
• 别名: 1-[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-[4-(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): 2.691488
• LogD (pH = 7.4): 4.280708
• Log P: 4.5766735
• 摩尔折射率: 122.8183 cm^3
• 极化性: 43.937046 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: 4.52
• LOG S: -5.34
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6