8-methoxy-N-[2-(propane-2-sulfonyl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 519888
• Molecular Formular: C16H23NO5S
• Molecular Mass: 341.42252
• Monoisotopic Mass: 341.12969384
• SMILES: S(=O)(=O)(CCNC(=O)C1Cc2c(OC1)c(OC)ccc2)C(C)C
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCS(=O)(=O)C(C)C
• InChI: InChI=1S/C16H23NO5S/c1-11(2)23(19,20)8-7-17-16(18)13-9-12-5-4-6-14(21-3)15(12)22-10-13/h4-6,11,13H,7-10H2,1-3H3,(H,17,18)
• InChIKey: FTMLRTWGUXDUIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-N-[2-(propane-2-sulfonyl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: 8-methoxy-N-[2-(propane-2-sulfonyl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-[2-(isopropylsulfonyl)ethyl]-8-methoxy-3-chromanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.02713
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6951998
• LogD (pH = 7.4): 0.69519985
• Log P: 0.69519985
• Molar Refractivity: 86.7686 cm^3
• Polarizability: 34.801346 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.76
• LOG S: -2.34
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 6