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

• ChemBase ID: 379814
• Molecular Formular: C12H17NO4S
• Molecular Mass: 271.33268
• Monoisotopic Mass: 271.08782903
• SMILES: S(=O)(=O)(NCC1Cc2c(OC1)cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNS(=O)(=O)C
• InChI: InChI=1S/C12H17NO4S/c1-16-11-4-3-10-5-9(7-13-18(2,14)15)8-17-12(10)6-11/h3-4,6,9,13H,5,7-8H2,1-2H3
• InChIKey: DQWRJORNMHKXCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]methanesulfonamide
• IUPAC Traditional name: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]methanesulfonamide
• Synonyms: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]methanesulfonamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 1.19
• LOG S: -2.2

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 11.139243
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.31921414
• LogD (pH = 7.4): 0.31914487
• Log P: 0.319215
• Molar Refractivity: 67.8988 cm^3
• Polarizability: 27.356256 Å^3
• Polar Surface Area: 64.63 Å^2