N3-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1-[(5-methylfuran-2-yl)methyl]-4-oxo-N5-(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 429548
• Molecular Formular: C26H27N3O5
• Molecular Mass: 461.50968
• Monoisotopic Mass: 461.19507098
• SMILES: c1(c(=O)c(cn(c1)Cc1oc(cc1)C)C(=O)NCC=C)C(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: C=CCNC(=O)c1cn(Cc2ccc(o2)C)cc(c1=O)C(=O)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C26H27N3O5/c1-3-11-27-25(31)21-15-29(14-19-9-8-17(2)34-19)16-22(24(21)30)26(32)28-13-23-20-7-5-4-6-18(20)10-12-33-23/h3-9,15-16,23H,1,10-14H2,2H3,(H,27,31)(H,28,32)
• InChIKey: IVRIFLRZPYFAGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1-[(5-methylfuran-2-yl)methyl]-4-oxo-N5-(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1-[(5-methylfuran-2-yl)methyl]-4-oxo-N5-(prop-2-en-1-yl)pyridine-3,5-dicarboxamide
• Synonyms: N-allyl-N'-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-[(5-methyl-2-furyl)methyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.38812
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1574364
• LogD (pH = 7.4): 2.1574366
• Log P: 2.1574368
• Molar Refractivity: 128.4493 cm^3
• Polarizability: 48.248486 Å^3
• Polar Surface Area: 100.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.07
• LOG S: -6.9
• Polar Surface Area: 102.57 Å^2
• Rotatable Bonds: 8