2-chloro-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methylacetamide

• ChemBase编号: 251558
• 分子式: C13H18ClNO3
• 平均质量: 271.73992
• 单一同位素质量: 271.09752112
• SMILES: c1(CN(C(=O)CCl)C)cc(c(cc1C)OC)OC
• Canonical SMILES: Cc1cc(OC)c(cc1CN(C(=O)CCl)C)OC
• InChI: InChI=1S/C13H18ClNO3/c1-9-5-11(17-3)12(18-4)6-10(9)8-15(2)13(16)7-14/h5-6H,7-8H2,1-4H3
• InChIKey: OLUZWIPSNLGZPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methylacetamide
• IUPAC传统名: 2-chloro-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methylacetamide
• 别名: 2-chloro-N-(4,5-dimethoxy-2-methylbenzyl)-N-methylacetamide

登记号

• MDL号: MFCD08271750
• PubChem SID: 164307468
• PubChem CID: 9317210

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8769596
• LogD (pH = 7.4): 1.8769596
• Log P: 1.8769596
• 摩尔折射率: 71.5927 cm^3
• 极化性: 27.55758 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 247 - 249°C
• 疏水性(logP): 1.686

产品相关信息

• 纯度: 95%