N-[5-({cyclohexyl[2-(ethylsulfanyl)ethyl]carbamoyl}amino)-2-fluorophenyl]acetamide

• ChemBase编号: 638349
• 分子式: C19H28FN3O2S
• 平均质量: 381.5079232
• 单一同位素质量: 381.18862637
• SMILES: C(=O)(N(C1CCCCC1)CCSCC)Nc1cc(NC(=O)C)c(cc1)F
• Canonical SMILES: CCSCCN(C(=O)Nc1ccc(c(c1)NC(=O)C)F)C1CCCCC1
• InChI: InChI=1S/C19H28FN3O2S/c1-3-26-12-11-23(16-7-5-4-6-8-16)19(25)22-15-9-10-17(20)18(13-15)21-14(2)24/h9-10,13,16H,3-8,11-12H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: LQILJWZGTKYSBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.914676
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.5498445
• LogD (pH = 7.4): 3.549832
• Log P: 3.5498447
• 摩尔折射率: 107.4084 cm^3
• 极化性: 39.81088 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: 3.77
• LOG S: -5.2
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7