N-[2-fluoro-5-({[3-(methylsulfanyl)propyl]carbamoyl}amino)phenyl]-2-methylpropanamide

• ChemBase编号: 600928
• 分子式: C15H22FN3O2S
• 平均质量: 327.4174832
• 单一同位素质量: 327.14167618
• SMILES: N(C(=O)C(C)C)c1cc(NC(=O)NCCCSC)ccc1F
• Canonical SMILES: CSCCCNC(=O)Nc1ccc(c(c1)NC(=O)C(C)C)F
• InChI: InChI=1S/C15H22FN3O2S/c1-10(2)14(20)19-13-9-11(5-6-12(13)16)18-15(21)17-7-4-8-22-3/h5-6,9-10H,4,7-8H2,1-3H3,(H,19,20)(H2,17,18,21)
• InChIKey: QTQTXTBOJMPRGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-fluoro-5-({[3-(methylsulfanyl)propyl]carbamoyl}amino)phenyl]-2-methylpropanamide
• IUPAC传统名: N-[2-fluoro-5-({[3-(methylsulfanyl)propyl]carbamoyl}amino)phenyl]-2-methylpropanamide
• 别名: N-{2-fluoro-5-[({[3-(methylthio)propyl]amino}carbonyl)amino]phenyl}-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 11.748072
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.7332573
• LogD (pH = 7.4): 2.733239
• Log P: 2.7332575
• 摩尔折射率: 90.6125 cm^3
• 极化性: 33.1931 Å^3
• 极化表面积: 70.23 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: 2.74
• LOG S: -3.93
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 7