N-benzyl-N-[(benzylcarbamoyl)methyl]-2-chloroacetamide

• ChemBase编号: 161414
• 分子式: C18H19ClN2O2
• 平均质量: 330.80866
• 单一同位素质量: 330.11350554
• SMILES: c1(CN(CC(=O)NCc2ccccc2)C(=O)CCl)ccccc1
• Canonical SMILES: ClCC(=O)N(Cc1ccccc1)CC(=O)NCc1ccccc1
• InChI: InChI=1S/C18H19ClN2O2/c19-11-18(23)21(13-16-9-5-2-6-10-16)14-17(22)20-12-15-7-3-1-4-8-15/h1-10H,11-14H2,(H,20,22)
• InChIKey: KAXDPJWZBVWQEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-[(benzylcarbamoyl)methyl]-2-chloroacetamide
• IUPAC传统名: N-benzyl-N-[(benzylcarbamoyl)methyl]-2-chloroacetamide
• 别名: N-Benzyl-2-[(N-benzyl-N-chloroacetyl)amino]acetamide; 2-Chloro-N-[2-oxo-2-[(phenylmethyl)amino]ethyl]-N-(phenylmethyl)acetamide; N-Benzyl-N-[2-(benzylamino)-2-oxoethyl]-2-chloroacetamide

登记号

• PubChem SID: 162255549
• PubChem CID: 71313773

理论计算性质

• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.812514
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2980707
• LogD (pH = 7.4): 2.2980707
• Log P: 2.2980707
• 摩尔折射率: 91.0412 cm^3
• 极化性: 35.203804 Å^3

详细说明

Toronto Research Chemicals - B231100

An impurity of Levocetirizine (C281106).