(2S)-2-acetamido-4-(methylsulfanyl)-N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)butanamide

• ChemBase编号: 491171
• 分子式: C23H25F3N2O3S
• 平均质量: 466.5164096
• 单一同位素质量: 466.15379833
• SMILES: c12c(c3c(C(F)(F)F)cccc3)cccc2CC(O1)CNC(=O)[C@@H](NC(=O)C)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)NCC1Cc2c(O1)c(ccc2)c1ccccc1C(F)(F)F)NC(=O)C
• InChI: InChI=1S/C23H25F3N2O3S/c1-14(29)28-20(10-11-32-2)22(30)27-13-16-12-15-6-5-8-18(21(15)31-16)17-7-3-4-9-19(17)23(24,25)26/h3-9,16,20H,10-13H2,1-2H3,(H,27,30)(H,28,29)/t16?,20-/m0/s1
• InChIKey: DHWZQYMTJCQPJG-FZCLLLDFSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-acetamido-4-(methylsulfanyl)-N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)butanamide
• IUPAC传统名: (2S)-2-acetamido-4-(methylsulfanyl)-N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)butanamide
• 别名: N~2~-acetyl-N~1~-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-L-methioninamide

理论计算性质

JChem

• Acid pKa: 12.689881
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5770762
• LogD (pH = 7.4): 3.5770743
• Log P: 3.5770762
• 摩尔折射率: 118.3906 cm^3
• 极化性: 46.092766 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.88
• LOG S: -6.65
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7