2-[2-({[2-(ethylsulfanyl)ethyl]carbamoyl}amino)phenyl]-N,N-dimethylacetamide

• ChemBase编号: 408484
• 分子式: C15H23N3O2S
• 平均质量: 309.42702
• 单一同位素质量: 309.15109799
• SMILES: C(=O)(Cc1c(NC(=O)NCCSCC)cccc1)N(C)C
• Canonical SMILES: CCSCCNC(=O)Nc1ccccc1CC(=O)N(C)C
• InChI: InChI=1S/C15H23N3O2S/c1-4-21-10-9-16-15(20)17-13-8-6-5-7-12(13)11-14(19)18(2)3/h5-8H,4,9-11H2,1-3H3,(H2,16,17,20)
• InChIKey: IRZKFYDHKOESGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({[2-(ethylsulfanyl)ethyl]carbamoyl}amino)phenyl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[2-({[2-(ethylsulfanyl)ethyl]carbamoyl}amino)phenyl]-N,N-dimethylacetamide
• 别名: 2-{2-[({[2-(ethylthio)ethyl]amino}carbonyl)amino]phenyl}-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 13.184721
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.4246436
• LogD (pH = 7.4): 1.4246429
• Log P: 1.4246436
• 摩尔折射率: 89.3413 cm^3
• 极化性: 33.503838 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: 1.25
• LOG S: -2.52
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7