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

• ChemBase编号: 666535
• 分子式: C17H18ClN3O2
• 平均质量: 331.79672
• 单一同位素质量: 331.10875451
• SMILES: c1(nc(c(o1)C)CN(Cc1noc(c1)C)C)c1c(Cl)cccc1
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccccc1Cl)Cc1noc(c1)C
• InChI: InChI=1S/C17H18ClN3O2/c1-11-8-13(20-23-11)9-21(3)10-16-12(2)22-17(19-16)14-6-4-5-7-15(14)18/h4-8H,9-10H2,1-3H3
• InChIKey: XLTLCYBNCIPRKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7559776
• LogD (pH = 7.4): 3.1288354
• Log P: 3.1364338
• 摩尔折射率: 100.5261 cm^3
• 极化性: 34.626778 Å^3
• 极化表面积: 55.3 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: 5
• 质子供体: 0
• Log P: 2.94
• LOG S: -3.12
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 5