5-chloro-N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase ID: 666991
• Molecular Formular: C16H15ClN2O3
• Molecular Mass: 318.7549
• Monoisotopic Mass: 318.07712003
• SMILES: c1(cc(c(=O)[nH]c1)Cl)C(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(c1c[nH]c(=O)c(c1)Cl)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C16H15ClN2O3/c17-13-6-12(8-19-16(13)21)15(20)18-7-10-5-11-3-1-2-4-14(11)22-9-10/h1-4,6,8,10H,5,7,9H2,(H,18,20)(H,19,21)
• InChIKey: TWJDSYOMOZFWHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-chloro-N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-6-oxo-1H-pyridine-3-carboxamide
• Synonyms: 5-chloro-N-(3,4-dihydro-2H-chromen-3-ylmethyl)-6-oxo-1,6-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.243628
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3178244
• LogD (pH = 7.4): 1.3124229
• Log P: 1.3178946
• Molar Refractivity: 84.0267 cm^3
• Polarizability: 31.778246 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: 0.77
• LOG S: -2.18
• Polar Surface Area: 71.19 Å^2
• Rotatable Bonds: 3