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

• ChemBase ID: 327456
• Molecular Formular: C27H29N3O4
• Molecular Mass: 459.53686
• Monoisotopic Mass: 459.21580642
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NC[C@@H]1Oc2c(CC1)cccc2)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)NC[C@H]1CCc2c(O1)cccc2)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)28-14-21-13-12-20-10-6-7-11-24(20)34-21/h3-11,16-18,21H,12-15H2,1-2H3,(H,28,32)(H,29,33)/t21-/m1/s1
• InChIKey: DJVQULVNNREYIY-OAQYLSRUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.795143
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.3508823
• LogD (pH = 7.4): 3.3508825
• Log P: 3.3508825
• Molar Refractivity: 130.4105 cm^3
• Polarizability: 49.830338 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: 2.19
• LOG S: -7.39
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 6