N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase ID: 496319
• Molecular Formular: C20H18N2O3
• Molecular Mass: 334.36852
• Monoisotopic Mass: 334.13174245
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C20H18N2O3/c23-19-11-16(15-7-3-4-8-17(15)22-19)20(24)21-12-18-14-6-2-1-5-13(14)9-10-25-18/h1-8,11,18H,9-10,12H2,(H,21,24)(H,22,23)
• InChIKey: MWFQVLJLMKFGNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC Traditional name: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-oxo-1H-quinoline-4-carboxamide
• Synonyms: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-oxo-1,2-dihydro-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.370466
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.282116
• LogD (pH = 7.4): 2.2821157
• Log P: 2.2821162
• Molar Refractivity: 96.6332 cm^3
• Polarizability: 36.033203 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.97
• LOG S: -3.32
• Polar Surface Area: 71.19 Å^2
• Rotatable Bonds: 3