3-methanesulfonamido-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]propanamide

• ChemBase ID: 746305
• Molecular Formular: C15H22N2O5S
• Molecular Mass: 342.41058
• Monoisotopic Mass: 342.12494281
• SMILES: S(=O)(=O)(NCCC(=O)NCC1Cc2c(OC1)cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)CCNS(=O)(=O)C
• InChI: InChI=1S/C15H22N2O5S/c1-21-13-4-3-12-7-11(10-22-14(12)8-13)9-16-15(18)5-6-17-23(2,19)20/h3-4,8,11,17H,5-7,9-10H2,1-2H3,(H,16,18)
• InChIKey: FTXZZTQNXLLHTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methanesulfonamido-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]propanamide
• IUPAC Traditional name: 3-methanesulfonamido-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]propanamide
• Synonyms: N~1~-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-N~3~-(methylsulfonyl)-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.219813
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.54905623
• LogD (pH = 7.4): -0.54911375
• Log P: -0.5490555
• Molar Refractivity: 85.4017 cm^3
• Polarizability: 34.1246 Å^3
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.23
• LOG S: -3.2
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 6