N-(2,6-dimethylphenyl)-2-({[(2,6-dimethylphenyl)carbamoyl]methyl}amino)acetamide hydrochloride

• ChemBase编号: 234561
• 分子式: C20H26ClN3O2
• 平均质量: 375.89234
• 单一同位素质量: 375.17135477
• SMILES: c1(NC(=O)CNCC(=O)Nc2c(cccc2C)C)c(cccc1C)C.Cl
• Canonical SMILES: O=C(Nc1c(C)cccc1C)CNCC(=O)Nc1c(C)cccc1C.Cl
• InChI: InChI=1S/C20H25N3O2.ClH/c1-13-7-5-8-14(2)19(13)22-17(24)11-21-12-18(25)23-20-15(3)9-6-10-16(20)4;/h5-10,21H,11-12H2,1-4H3,(H,22,24)(H,23,25);1H
• InChIKey: GBJFIOLZMLUPOG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD08447231
• PubChem SID: 164290471
• PubChem CID: 24761814

理论计算性质

• Acid pKa: 13.483321
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.122353
• LogD (pH = 7.4): 3.5219467
• Log P: 3.6853776
• 摩尔折射率: 103.582 cm^3
• 极化性: 38.270447 Å^3
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.096

产品相关信息

• 纯度: 95%
• 成盐信息: HCl