5-methoxy-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-oxo-1,4-dihydropyridine-2-carboxamide

• ChemBase ID: 681479
• Molecular Formular: C18H20N2O4
• Molecular Mass: 328.3624
• Monoisotopic Mass: 328.14230713
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)NCc1c(cc2c(c1)CCC2)OC
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)c1[nH]cc(c(=O)c1)OC
• InChI: InChI=1S/C18H20N2O4/c1-23-16-7-12-5-3-4-11(12)6-13(16)9-20-18(22)14-8-15(21)17(24-2)10-19-14/h6-8,10H,3-5,9H2,1-2H3,(H,19,21)(H,20,22)
• InChIKey: AESPWYJDLQXDNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-oxo-1,4-dihydropyridine-2-carboxamide
• IUPAC Traditional name: 5-methoxy-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-oxo-1H-pyridine-2-carboxamide
• Synonyms: 5-methoxy-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-oxo-1,4-dihydropyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.282626
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7585336
• LogD (pH = 7.4): 1.7532197
• Log P: 1.758602
• Molar Refractivity: 92.3162 cm^3
• Polarizability: 34.134323 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.82
• LOG S: -2.29
• Polar Surface Area: 80.42 Å^2
• Rotatable Bonds: 5