N'-[2-chloro-5-(diethylcarbamoyl)phenyl]-N,N-diethylethanediamide

• ChemBase编号: 528840
• 分子式: C17H24ClN3O3
• 平均质量: 353.84376
• 单一同位素质量: 353.15061932
• SMILES: C(=O)(C(=O)N(CC)CC)Nc1cc(C(=O)N(CC)CC)ccc1Cl
• Canonical SMILES: CCN(C(=O)C(=O)Nc1cc(ccc1Cl)C(=O)N(CC)CC)CC
• InChI: InChI=1S/C17H24ClN3O3/c1-5-20(6-2)16(23)12-9-10-13(18)14(11-12)19-15(22)17(24)21(7-3)8-4/h9-11H,5-8H2,1-4H3,(H,19,22)
• InChIKey: UHQKROPDJUNBAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-[2-chloro-5-(diethylcarbamoyl)phenyl]-N,N-diethylethanediamide
• IUPAC传统名: N'-[2-chloro-5-(diethylcarbamoyl)phenyl]-N,N-diethylethanediamide
• 别名: N'-{2-chloro-5-[(diethylamino)carbonyl]phenyl}-N,N-diethylethanediamide

理论计算性质

JChem

• Acid pKa: 10.356232
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.140223
• LogD (pH = 7.4): 2.1397727
• Log P: 2.1402287
• 摩尔折射率: 97.0025 cm^3
• 极化性: 35.915817 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.63
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7