(2S)-2-acetamido-4-(methylsulfanyl)-N-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)butanamide

• ChemBase编号: 328549
• 分子式: C23H25F3N2O4S
• 平均质量: 482.5158096
• 单一同位素质量: 482.14871295
• SMILES: C(Oc1cc(c2cc3c(OC(C3)CNC(=O)[C@@H](NC(=O)C)CCSC)cc2)ccc1)(F)(F)F
• Canonical SMILES: CSCC[C@@H](C(=O)NCC1Cc2c(O1)ccc(c2)c1cccc(c1)OC(F)(F)F)NC(=O)C
• InChI: InChI=1S/C23H25F3N2O4S/c1-14(29)28-20(8-9-33-2)22(30)27-13-19-12-17-10-16(6-7-21(17)31-19)15-4-3-5-18(11-15)32-23(24,25)26/h3-7,10-11,19-20H,8-9,12-13H2,1-2H3,(H,27,30)(H,28,29)/t19?,20-/m0/s1
• InChIKey: IHVCDLCADSVIPM-ANYOKISRSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-acetamido-4-(methylsulfanyl)-N-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)butanamide
• IUPAC传统名: (2S)-2-acetamido-4-(methylsulfanyl)-N-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)butanamide
• 别名: N~2~-acetyl-N~1~-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-L-methioninamide

理论计算性质

JChem

• Acid pKa: 12.783722
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.130339
• LogD (pH = 7.4): 4.1303377
• Log P: 4.130339
• 摩尔折射率: 115.4872 cm^3
• 极化性: 46.82238 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.01
• LOG S: -6.85
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 8