2-chloro-N-{[(2,6-dimethylphenyl)carbamoyl]methyl}-N-(2-methoxyethyl)acetamide

• ChemBase编号: 235154
• 分子式: C15H21ClN2O3
• 平均质量: 312.79184
• 单一同位素质量: 312.12407022
• SMILES: c1(NC(=O)CN(C(=O)CCl)CCOC)c(cccc1C)C
• Canonical SMILES: COCCN(C(=O)CCl)CC(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C15H21ClN2O3/c1-11-5-4-6-12(2)15(11)17-13(19)10-18(7-8-21-3)14(20)9-16/h4-6H,7-10H2,1-3H3,(H,17,19)
• InChIKey: SWYWLPRHJXXEGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{[(2,6-dimethylphenyl)carbamoyl]methyl}-N-(2-methoxyethyl)acetamide
• IUPAC传统名: 2-chloro-N-{[(2,6-dimethylphenyl)carbamoyl]methyl}-N-(2-methoxyethyl)acetamide
• 别名: 2-chloro-N-{2-[(2,6-dimethylphenyl)amino]-2-oxoethyl}-N-(2-methoxyethyl)acetamide

登记号

• MDL号: MFCD06340078
• PubChem SID: 164291064
• PubChem CID: 2125306

理论计算性质

• Acid pKa: 13.745751
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8465601
• LogD (pH = 7.4): 1.8465599
• Log P: 1.8465601
• 摩尔折射率: 84.5003 cm^3
• 极化性: 31.713291 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.372

产品相关信息

• 纯度: 95%