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

• ChemBase编号: 826469
• 分子式: C15H18ClN3O2
• 平均质量: 307.77532
• 单一同位素质量: 307.10875451
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN(CC(=O)NC)C
• Canonical SMILES: CNC(=O)CN(Cc1nc(oc1C)c1cccc(c1)Cl)C
• InChI: InChI=1S/C15H18ClN3O2/c1-10-13(8-19(3)9-14(20)17-2)18-15(21-10)11-5-4-6-12(16)7-11/h4-7H,8-9H2,1-3H3,(H,17,20)
• InChIKey: FKNBWASTYSXAEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)-N-methylacetamide
• IUPAC传统名: 2-({[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)-N-methylacetamide
• 别名: N~2~-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N~1~,N~2~-dimethylglycinamide

理论计算性质

JChem

• Acid pKa: 14.918132
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0766637
• LogD (pH = 7.4): 1.6458243
• Log P: 1.6610988
• 摩尔折射率: 92.6475 cm^3
• 极化性: 32.16356 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.62
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5