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

• ChemBase编号: 365645
• 分子式: C16H20ClN3O2
• 平均质量: 321.8019
• 单一同位素质量: 321.12440458
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN(CCC(=O)NC)C
• Canonical SMILES: CNC(=O)CCN(Cc1nc(oc1C)c1cccc(c1)Cl)C
• InChI: InChI=1S/C16H20ClN3O2/c1-11-14(10-20(3)8-7-15(21)18-2)19-16(22-11)12-5-4-6-13(17)9-12/h4-6,9H,7-8,10H2,1-3H3,(H,18,21)
• InChIKey: YBVHCEHDLZXOBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.477588
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.21998334
• LogD (pH = 7.4): 1.4652963
• Log P: 1.8981116
• 摩尔折射率: 97.3469 cm^3
• 极化性: 34.001305 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: 2.51
• LOG S: -3.69
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6