N-[(2S,4R,6S)-2-[2,5-dimethoxy-4-(methylsulfanyl)phenyl]-6-ethyloxan-4-yl]acetamide

• ChemBase ID: 476054
• Molecular Formular: C18H27NO4S
• Molecular Mass: 353.47628
• Monoisotopic Mass: 353.16607935
• SMILES: c1([C@H]2O[C@H](C[C@H](C2)NC(=O)C)CC)c(cc(c(c1)OC)SC)OC
• Canonical SMILES: CC[C@H]1C[C@@H](NC(=O)C)C[C@H](O1)c1cc(OC)c(cc1OC)SC
• InChI: InChI=1S/C18H27NO4S/c1-6-13-7-12(19-11(2)20)8-16(23-13)14-9-17(22-4)18(24-5)10-15(14)21-3/h9-10,12-13,16H,6-8H2,1-5H3,(H,19,20)/t12-,13+,16+/m1/s1
• InChIKey: HKIXTONBTKIWLW-WWGRRREGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,4R,6S)-2-[2,5-dimethoxy-4-(methylsulfanyl)phenyl]-6-ethyloxan-4-yl]acetamide
• IUPAC Traditional name: N-[(2S,4R,6S)-2-[2,5-dimethoxy-4-(methylsulfanyl)phenyl]-6-ethyloxan-4-yl]acetamide
• Synonyms: N-{(2S*,4R*,6S*)-2-[2,5-dimethoxy-4-(methylthio)phenyl]-6-ethyltetrahydro-2H-pyran-4-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3806505
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.190786
• LogD (pH = 7.4): 2.1907861
• Log P: 2.1907861
• Molar Refractivity: 96.749 cm^3
• Polarizability: 38.001995 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.34
• LOG S: -2.92
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 6