6-({[1-(furan-2-yl)ethyl](methyl)amino}methyl)-2-oxo-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 502885
• Molecular Formular: C24H24N4O3S
• Molecular Mass: 448.53736
• Monoisotopic Mass: 448.15691165
• SMILES: c1(c(=O)[nH]c(cc1)CN(C(c1occc1)C)C)C(=O)NCc1nc(cs1)c1ccccc1
• Canonical SMILES: CN(C(c1ccco1)C)Cc1ccc(c(=O)[nH]1)C(=O)NCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C24H24N4O3S/c1-16(21-9-6-12-31-21)28(2)14-18-10-11-19(24(30)26-18)23(29)25-13-22-27-20(15-32-22)17-7-4-3-5-8-17/h3-12,15-16H,13-14H2,1-2H3,(H,25,29)(H,26,30)
• InChIKey: PVCIAUDDTNUSIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-({[1-(furan-2-yl)ethyl](methyl)amino}methyl)-2-oxo-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 6-({[1-(furan-2-yl)ethyl](methyl)amino}methyl)-2-oxo-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1H-pyridine-3-carboxamide
• Synonyms: 6-{[[1-(2-furyl)ethyl](methyl)amino]methyl}-2-oxo-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.165679
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.87344235
• LogD (pH = 7.4): 2.3620338
• Log P: 2.5755506
• Molar Refractivity: 125.2626 cm^3
• Polarizability: 48.49323 Å^3
• Polar Surface Area: 87.47 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: 1.83
• LOG S: -5.38
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 8