3-chloro-N-[(2,3-dimethylphenyl)methyl]-2,2-dimethylpropanamide

• ChemBase编号: 79185
• 分子式: C14H20ClNO
• 平均质量: 253.7677
• 单一同位素质量: 253.12334195
• SMILES: N(C(=O)C(CCl)(C)C)Cc1cccc(c1C)C
• Canonical SMILES: ClCC(C(=O)NCc1cccc(c1C)C)(C)C
• InChI: InChI=1S/C14H20ClNO/c1-10-6-5-7-12(11(10)2)8-16-13(17)14(3,4)9-15/h5-7H,8-9H2,1-4H3,(H,16,17)
• InChIKey: UMEIBCOMKYRJTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[(2,3-dimethylphenyl)methyl]-2,2-dimethylpropanamide
• IUPAC传统名: 3-chloro-N-[(2,3-dimethylphenyl)methyl]-2,2-dimethylpropanamide
• 别名: N1-(2,3-dimethylbenzyl)-3-chloro-2,2-dimethylpropanamide

登记号

• MDL号: MFCD00177838
• PubChem SID: 162043948
• PubChem CID: 2774802

理论计算性质

• Acid pKa: 14.413229
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.8180606
• LogD (pH = 7.4): 3.8180606
• Log P: 3.8180609
• 摩尔折射率: 72.5857 cm^3
• 极化性: 27.924688 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true