5-({[3-(cyclohexylsulfanyl)propyl]carbamoyl}amino)-2-fluorobenzamide

• ChemBase编号: 558835
• 分子式: C17H24FN3O2S
• 平均质量: 353.4547632
• 单一同位素质量: 353.15732624
• SMILES: c1(C(=O)N)c(ccc(NC(=O)NCCCSC2CCCCC2)c1)F
• Canonical SMILES: O=C(Nc1ccc(c(c1)C(=O)N)F)NCCCSC1CCCCC1
• InChI: InChI=1S/C17H24FN3O2S/c18-15-8-7-12(11-14(15)16(19)22)21-17(23)20-9-4-10-24-13-5-2-1-3-6-13/h7-8,11,13H,1-6,9-10H2,(H2,19,22)(H2,20,21,23)
• InChIKey: ZCVDIZMQLFFULP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[3-(cyclohexylsulfanyl)propyl]carbamoyl}amino)-2-fluorobenzamide
• IUPAC传统名: 5-({[3-(cyclohexylsulfanyl)propyl]carbamoyl}amino)-2-fluorobenzamide
• 别名: 5-[({[3-(cyclohexylthio)propyl]amino}carbonyl)amino]-2-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 12.445016
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.6943798
• LogD (pH = 7.4): 2.694383
• Log P: 2.6943798
• 摩尔折射率: 96.7391 cm^3
• 极化性: 35.945717 Å^3
• 极化表面积: 84.22 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: 3
• Log P: 3.46
• LOG S: -4.73
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 7