3-[4-({[2-(2-chlorophenyl)ethyl]carbamoyl}amino)phenyl]-N,N-dimethylpropanamide

• ChemBase编号: 629665
• 分子式: C20H24ClN3O2
• 平均质量: 373.87646
• 单一同位素质量: 373.1557047
• SMILES: C(=O)(Nc1ccc(CCC(=O)N(C)C)cc1)NCCc1c(Cl)cccc1
• Canonical SMILES: O=C(Nc1ccc(cc1)CCC(=O)N(C)C)NCCc1ccccc1Cl
• InChI: InChI=1S/C20H24ClN3O2/c1-24(2)19(25)12-9-15-7-10-17(11-8-15)23-20(26)22-14-13-16-5-3-4-6-18(16)21/h3-8,10-11H,9,12-14H2,1-2H3,(H2,22,23,26)
• InChIKey: HGYCBXZHTCFNHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-({[2-(2-chlorophenyl)ethyl]carbamoyl}amino)phenyl]-N,N-dimethylpropanamide
• IUPAC传统名: 3-[4-({[2-(2-chlorophenyl)ethyl]carbamoyl}amino)phenyl]-N,N-dimethylpropanamide
• 别名: 3-{4-[({[2-(2-chlorophenyl)ethyl]amino}carbonyl)amino]phenyl}-N,N-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 13.574367
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.440992
• LogD (pH = 7.4): 3.4409919
• Log P: 3.440992
• 摩尔折射率: 106.191 cm^3
• 极化性: 40.058895 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 3.15
• LOG S: -4.62
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7