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

• ChemBase编号: 853694
• 分子式: C16H20ClN3O2
• 平均质量: 321.8019
• 单一同位素质量: 321.12440458
• SMILES: c1(nc(c(o1)C)CN(CCC(=O)NC)C)c1c(Cl)cccc1
• Canonical SMILES: CNC(=O)CCN(Cc1nc(oc1C)c1ccccc1Cl)C
• InChI: InChI=1S/C16H20ClN3O2/c1-11-14(10-20(3)9-8-15(21)18-2)19-16(22-11)12-6-4-5-7-13(12)17/h4-7H,8-10H2,1-3H3,(H,18,21)
• InChIKey: KECWEVCGQYTVKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.2030945
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.21018621
• LogD (pH = 7.4): 1.4717567
• Log P: 1.8981116
• 摩尔折射率: 97.3469 cm^3
• 极化性: 34.018837 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.16
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6