N-[4-(2H-1,3-benzodioxol-4-yl)-7-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]methanesulfonamide

• ChemBase ID: 319234
• Molecular Formular: C18H18N2O6S
• Molecular Mass: 390.41032
• Monoisotopic Mass: 390.08855731
• SMILES: S(=O)(=O)(Nc1cc2C(c3c4OCOc4ccc3)CC(=O)Nc2cc1OC)C
• Canonical SMILES: COc1cc2NC(=O)CC(c2cc1NS(=O)(=O)C)c1cccc2c1OCO2
• InChI: InChI=1S/C18H18N2O6S/c1-24-16-8-13-12(6-14(16)20-27(2,22)23)11(7-17(21)19-13)10-4-3-5-15-18(10)26-9-25-15/h3-6,8,11,20H,7,9H2,1-2H3,(H,19,21)
• InChIKey: MRGSWEFSEYIHRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2H-1,3-benzodioxol-4-yl)-7-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]methanesulfonamide
• IUPAC Traditional name: N-[4-(2H-1,3-benzodioxol-4-yl)-7-methoxy-2-oxo-3,4-dihydro-1H-quinolin-6-yl]methanesulfonamide
• Synonyms: N-[4-(1,3-benzodioxol-4-yl)-7-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.886934
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.7745683
• LogD (pH = 7.4): 0.6694844
• Log P: 0.7761433
• Molar Refractivity: 97.7428 cm^3
• Polarizability: 38.133675 Å^3
• Polar Surface Area: 102.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.34
• LOG S: -3.19
• Polar Surface Area: 102.96 Å^2
• Rotatable Bonds: 3