N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

• ChemBase ID: 649575
• Molecular Formular: C17H18N2O4
• Molecular Mass: 314.33582
• Monoisotopic Mass: 314.12665707
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)NC[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C17H18N2O4/c1-22-16-10-18-13(8-14(16)20)17(21)19-9-12-7-6-11-4-2-3-5-15(11)23-12/h2-5,8,10,12H,6-7,9H2,1H3,(H,18,20)(H,19,21)/t12-/m1/s1
• InChIKey: XQSDABJIZWQPBX-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide
• IUPAC Traditional name: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-5-methoxy-4-oxo-1H-pyridine-2-carboxamide
• Synonyms: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.286991
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3723207
• LogD (pH = 7.4): 1.3670596
• Log P: 1.3723885
• Molar Refractivity: 86.4922 cm^3
• Polarizability: 32.380577 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.25
• LOG S: -3.02
• Polar Surface Area: 80.42 Å^2
• Rotatable Bonds: 4