N3-benzyl-N5-[(1R)-1-(3-methoxyphenyl)ethyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 758030
• Molecular Formular: C26H29N3O4
• Molecular Mass: 447.52616
• Monoisotopic Mass: 447.21580642
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCc1ccccc1)C(=O)N[C@@H](c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)[C@H](NC(=O)c1cn(cc(c1=O)C(=O)NCc1ccccc1)C(C)C)C
• InChI: InChI=1S/C26H29N3O4/c1-17(2)29-15-22(25(31)27-14-19-9-6-5-7-10-19)24(30)23(16-29)26(32)28-18(3)20-11-8-12-21(13-20)33-4/h5-13,15-18H,14H2,1-4H3,(H,27,31)(H,28,32)/t18-/m1/s1
• InChIKey: QZJBTSYMWMTDNX-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.895166
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.1459854
• LogD (pH = 7.4): 3.1459856
• Log P: 3.1459856
• Molar Refractivity: 127.7721 cm^3
• Polarizability: 48.78893 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.33
• LOG S: -6.55
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 6