N5-cyclohexyl-1-cyclopropyl-N3-methyl-4-oxo-N3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 563497
• Molecular Formular: C27H30N4O4
• Molecular Mass: 474.5515
• Monoisotopic Mass: 474.22670546
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NC1CCCCC1)C(=O)N(Cc1noc(c1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cn(cc(c1=O)C(=O)NC1CCCCC1)C1CC1)Cc1noc(c1)c1ccccc1
• InChI: InChI=1S/C27H30N4O4/c1-30(15-20-14-24(35-29-20)18-8-4-2-5-9-18)27(34)23-17-31(21-12-13-21)16-22(25(23)32)26(33)28-19-10-6-3-7-11-19/h2,4-5,8-9,14,16-17,19,21H,3,6-7,10-13,15H2,1H3,(H,28,33)
• InChIKey: RDVCGYGYGPBXCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N5-cyclohexyl-1-cyclopropyl-N3-methyl-4-oxo-N3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N5-cyclohexyl-1-cyclopropyl-N3-methyl-4-oxo-N3-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyridine-3,5-dicarboxamide
• Synonyms: N'-cyclohexyl-1-cyclopropyl-N-methyl-4-oxo-N-[(5-phenyl-3-isoxazolyl)methyl]-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.865896
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8909795
• LogD (pH = 7.4): 2.8909807
• Log P: 2.8909807
• Molar Refractivity: 132.1657 cm^3
• Polarizability: 51.369175 Å^3
• Polar Surface Area: 95.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.67
• LOG S: -6.74
• Polar Surface Area: 97.44 Å^2
• Rotatable Bonds: 7