N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1,1-dioxo-1λ6-thiane-4-carboxamide

• ChemBase ID: 432968
• Molecular Formular: C17H23NO5S
• Molecular Mass: 353.43322
• Monoisotopic Mass: 353.12969384
• SMILES: S1(=O)(=O)CCC(C(=O)NCC2Cc3c(OC2)c(OC)ccc3)CC1
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C17H23NO5S/c1-22-15-4-2-3-14-9-12(11-23-16(14)15)10-18-17(19)13-5-7-24(20,21)8-6-13/h2-4,12-13H,5-11H2,1H3,(H,18,19)
• InChIKey: QVIZFPBARPZEEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1,1-dioxo-1λ^6-thiane-4-carboxamide
• IUPAC Traditional name: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1,1-dioxo-1λ^6-thiane-4-carboxamide
• Synonyms: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]tetrahydro-2H-thiopyran-4-carboxamide 1,1-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.076882
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.12403897
• LogD (pH = 7.4): 0.12403924
• Log P: 0.12403925
• Molar Refractivity: 90.403 cm^3
• Polarizability: 35.917507 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.34
• LOG S: -2.07
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 4