1-benzyl-N3-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4-oxo-N5-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 329228
• Molecular Formular: C27H29N3O4
• Molecular Mass: 459.53686
• Monoisotopic Mass: 459.21580642
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCC1c2c(CCO1)cccc2)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)NCC1OCCc2c1cccc2)C
• InChI: InChI=1S/C27H29N3O4/c1-18(2)29-27(33)23-17-30(15-19-8-4-3-5-9-19)16-22(25(23)31)26(32)28-14-24-21-11-7-6-10-20(21)12-13-34-24/h3-11,16-18,24H,12-15H2,1-2H3,(H,28,32)(H,29,33)
• InChIKey: IXYFCMTUWSXTGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N3-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4-oxo-N5-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: 1-benzyl-N3-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-N5-isopropyl-4-oxopyridine-3,5-dicarboxamide
• Synonyms: 1-benzyl-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N'-isopropyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.774498
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9397616
• LogD (pH = 7.4): 2.9397619
• Log P: 2.9397619
• Molar Refractivity: 130.9134 cm^3
• Polarizability: 49.83826 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.46
• LOG S: -6.87
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 6