N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-3-methyl-5-propyl-1-benzofuran-2-carboxamide

• ChemBase ID: 549045
• Molecular Formular: C18H25NO3S
• Molecular Mass: 335.461
• Monoisotopic Mass: 335.15551467
• SMILES: c1(c(c2c(o1)ccc(c2)CCC)C)C(=O)N[C@@H](CCSC)CO
• Canonical SMILES: CCCc1ccc2c(c1)c(C)c(o2)C(=O)N[C@@H](CCSC)CO
• InChI: InChI=1S/C18H25NO3S/c1-4-5-13-6-7-16-15(10-13)12(2)17(22-16)18(21)19-14(11-20)8-9-23-3/h6-7,10,14,20H,4-5,8-9,11H2,1-3H3,(H,19,21)/t14-/m0/s1
• InChIKey: BSYUXTXRQRATSG-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-3-methyl-5-propyl-1-benzofuran-2-carboxamide
• IUPAC Traditional name: N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-3-methyl-5-propyl-1-benzofuran-2-carboxamide
• Synonyms: N-[(1S)-1-(hydroxymethyl)-3-(methylthio)propyl]-3-methyl-5-propyl-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.82626
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4205682
• LogD (pH = 7.4): 3.4205682
• Log P: 3.4205682
• Molar Refractivity: 95.8359 cm^3
• Polarizability: 37.642147 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.55
• LOG S: -5.26
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 5