2-methyl-5-oxo-N-[2-(propylsulfanyl)phenyl]-1,4-diazepane-1-carboxamide

• ChemBase编号: 364876
• 分子式: C16H23N3O2S
• 平均质量: 321.43772
• 单一同位素质量: 321.15109799
• SMILES: C(=O)(N1CCC(=O)NCC1C)Nc1c(SCCC)cccc1
• Canonical SMILES: CCCSc1ccccc1NC(=O)N1CCC(=O)NCC1C
• InChI: InChI=1S/C16H23N3O2S/c1-3-10-22-14-7-5-4-6-13(14)18-16(21)19-9-8-15(20)17-11-12(19)2/h4-7,12H,3,8-11H2,1-2H3,(H,17,20)(H,18,21)
• InChIKey: KYACYUVQCFSUDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-oxo-N-[2-(propylsulfanyl)phenyl]-1,4-diazepane-1-carboxamide
• IUPAC传统名: 2-methyl-5-oxo-N-[2-(propylsulfanyl)phenyl]-1,4-diazepane-1-carboxamide
• 别名: 2-methyl-5-oxo-N-[2-(propylthio)phenyl]-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.416943
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.1053119
• LogD (pH = 7.4): 2.1053078
• Log P: 2.1053119
• 摩尔折射率: 91.4245 cm^3
• 极化性: 34.606873 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.37
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4