N-(2-ethylphenyl)-2-({[(2-ethylphenyl)carbamoyl]methyl}amino)acetamide hydrochloride

• ChemBase编号: 234608
• 分子式: C20H26ClN3O2
• 平均质量: 375.89234
• 单一同位素质量: 375.17135477
• SMILES: N(C(=O)CNCC(=O)Nc1c(CC)cccc1)c1c(CC)cccc1.Cl
• Canonical SMILES: CCc1ccccc1NC(=O)CNCC(=O)Nc1ccccc1CC.Cl
• InChI: InChI=1S/C20H25N3O2.ClH/c1-3-15-9-5-7-11-17(15)22-19(24)13-21-14-20(25)23-18-12-8-6-10-16(18)4-2;/h5-12,21H,3-4,13-14H2,1-2H3,(H,22,24)(H,23,25);1H
• InChIKey: HYYOSYBVIUYRDC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD08447235
• PubChem SID: 164290518
• PubChem CID: 43810421

理论计算性质

• Acid pKa: 13.281789
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.0065289
• LogD (pH = 7.4): 3.3913105
• Log P: 3.547672
• 摩尔折射率: 102.7016 cm^3
• 极化性: 38.42383 Å^3
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.02

产品相关信息

• 纯度: 95%
• 成盐信息: HCl