N3-cyclohexyl-1-cyclopropyl-N5-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 721113
• Molecular Formular: C26H31N3O4
• Molecular Mass: 449.54204
• Monoisotopic Mass: 449.23145649
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCC1c2c(CCO1)cccc2)C(=O)NC1CCCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC1CCCCC1)C1CC1)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C26H31N3O4/c30-24-21(25(31)27-14-23-20-9-5-4-6-17(20)12-13-33-23)15-29(19-10-11-19)16-22(24)26(32)28-18-7-2-1-3-8-18/h4-6,9,15-16,18-19,23H,1-3,7-8,10-14H2,(H,27,31)(H,28,32)
• InChIKey: DLGJLTAZIAUQSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.725069
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7067404
• LogD (pH = 7.4): 2.7067409
• Log P: 2.7067409
• Molar Refractivity: 125.3588 cm^3
• Polarizability: 48.008133 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2
• Log P: 1.44
• LOG S: -6.95