N3-benzyl-1-cyclopropyl-4-oxo-N5-[(4-phenyloxan-4-yl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 349025
• Molecular Formular: C29H31N3O4
• Molecular Mass: 485.57414
• Monoisotopic Mass: 485.23145649
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCc1ccccc1)C(=O)NCC1(c2ccccc2)CCOCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NCc1ccccc1)C1CC1)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C29H31N3O4/c33-26-24(27(34)30-17-21-7-3-1-4-8-21)18-32(23-11-12-23)19-25(26)28(35)31-20-29(13-15-36-16-14-29)22-9-5-2-6-10-22/h1-10,18-19,23H,11-17,20H2,(H,30,34)(H,31,35)
• InChIKey: TXEOFQQDBBJSMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-benzyl-1-cyclopropyl-4-oxo-N5-[(4-phenyloxan-4-yl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-benzyl-1-cyclopropyl-4-oxo-N5-[(4-phenyloxan-4-yl)methyl]pyridine-3,5-dicarboxamide
• Synonyms: N-benzyl-1-cyclopropyl-4-oxo-N'-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.755342
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7883816
• LogD (pH = 7.4): 2.788382
• Log P: 2.788382
• Molar Refractivity: 138.1079 cm^3
• Polarizability: 52.87531 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: 1.46
• LOG S: -6.11
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 8