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

• ChemBase编号: 235174
• 分子式: C13H20ClN3O2
• 平均质量: 285.7698
• 单一同位素质量: 285.12440458
• SMILES: c1(NC(=O)CNC(=O)CNC)c(cccc1C)C.Cl
• Canonical SMILES: CNCC(=O)NCC(=O)Nc1c(C)cccc1C.Cl
• InChI: InChI=1S/C13H19N3O2.ClH/c1-9-5-4-6-10(2)13(9)16-12(18)8-15-11(17)7-14-3;/h4-6,14H,7-8H2,1-3H3,(H,15,17)(H,16,18);1H
• InChIKey: VCPPTCKVIATDLY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD08447236
• PubChem SID: 164291084
• PubChem CID: 20847940

理论计算性质

• Acid pKa: 12.930304
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.16508
• LogD (pH = 7.4): -0.49241856
• Log P: 0.6409663
• 摩尔折射率: 71.9412 cm^3
• 极化性: 27.000122 Å^3
• 极化表面积: 70.23 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

• 疏水性(logP): -0.277

产品相关信息

• 纯度: 95%
• 成盐信息: HCl