5-({[2-(ethylsulfanyl)ethyl]carbamoyl}amino)-2-fluorobenzamide

• ChemBase编号: 736710
• 分子式: C12H16FN3O2S
• 平均质量: 285.3377432
• 单一同位素质量: 285.09472599
• SMILES: c1(C(=O)N)c(ccc(NC(=O)NCCSCC)c1)F
• Canonical SMILES: CCSCCNC(=O)Nc1ccc(c(c1)C(=O)N)F
• InChI: InChI=1S/C12H16FN3O2S/c1-2-19-6-5-15-12(18)16-8-3-4-10(13)9(7-8)11(14)17/h3-4,7H,2,5-6H2,1H3,(H2,14,17)(H2,15,16,18)
• InChIKey: GEJKFSSXWQAOTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[2-(ethylsulfanyl)ethyl]carbamoyl}amino)-2-fluorobenzamide
• IUPAC传统名: 5-({[2-(ethylsulfanyl)ethyl]carbamoyl}amino)-2-fluorobenzamide
• 别名: 5-[({[2-(ethylthio)ethyl]amino}carbonyl)amino]-2-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 12.444596
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 1.1398281
• LogD (pH = 7.4): 1.139831
• Log P: 1.1398281
• 摩尔折射率: 75.7129 cm^3
• 极化性: 27.512676 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 1.67
• LOG S: -2.71
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6