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

• ChemBase ID: 474393
• Molecular Formular: C26H27N3O4
• Molecular Mass: 445.51028
• Monoisotopic Mass: 445.20015636
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCC)C(=O)NC[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: CCNC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C26H27N3O4/c1-2-27-25(31)21-16-29(15-18-8-4-3-5-9-18)17-22(24(21)30)26(32)28-14-20-13-12-19-10-6-7-11-23(19)33-20/h3-11,16-17,20H,2,12-15H2,1H3,(H,27,31)(H,28,32)/t20-/m1/s1
• InChIKey: QPHBAGOIXXGJJE-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.813646
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9343073
• LogD (pH = 7.4): 2.9343076
• Log P: 2.9343076
• Molar Refractivity: 125.9917 cm^3
• Polarizability: 47.99006 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: 1.88
• LOG S: -7.24
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 6