N-[(2S,4R,6R)-2-(3-methyl-1-benzothiophen-2-yl)-6-(propan-2-yl)oxan-4-yl]acetamide

• ChemBase ID: 360901
• Molecular Formular: C19H25NO2S
• Molecular Mass: 331.4723
• Monoisotopic Mass: 331.16060005
• SMILES: c1(sc2c(c1C)cccc2)[C@H]1O[C@H](C[C@H](C1)NC(=O)C)C(C)C
• Canonical SMILES: CC(=O)N[C@@H]1C[C@@H](O[C@@H](C1)c1sc2c(c1C)cccc2)C(C)C
• InChI: InChI=1S/C19H25NO2S/c1-11(2)16-9-14(20-13(4)21)10-17(22-16)19-12(3)15-7-5-6-8-18(15)23-19/h5-8,11,14,16-17H,9-10H2,1-4H3,(H,20,21)/t14-,16-,17+/m1/s1
• InChIKey: SKJJCPMMGHHANO-OIISXLGYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,4R,6R)-2-(3-methyl-1-benzothiophen-2-yl)-6-(propan-2-yl)oxan-4-yl]acetamide
• IUPAC Traditional name: N-[(2R,4R,6S)-2-isopropyl-6-(3-methyl-1-benzothiophen-2-yl)oxan-4-yl]acetamide
• Synonyms: N-[(2R*,4R*,6S*)-2-isopropyl-6-(3-methyl-1-benzothien-2-yl)tetrahydro-2H-pyran-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.991196
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7647698
• LogD (pH = 7.4): 3.7647698
• Log P: 3.7647698
• Molar Refractivity: 93.7007 cm^3
• Polarizability: 37.839878 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.04
• LOG S: -4.21
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3