1-cyclohexyl-N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4-oxo-5-(pyrrolidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 481518
• Molecular Formular: C27H33N3O4
• Molecular Mass: 463.56862
• Monoisotopic Mass: 463.24710655
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCC1c2c(CCO1)cccc2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)N1CCCC1)C1CCCCC1)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C27H33N3O4/c31-25-22(26(32)28-16-24-21-11-5-4-8-19(21)12-15-34-24)17-30(20-9-2-1-3-10-20)18-23(25)27(33)29-13-6-7-14-29/h4-5,8,11,17-18,20,24H,1-3,6-7,9-10,12-16H2,(H,28,32)
• InChIKey: VLFBZXDYPLFZML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4-oxo-5-(pyrrolidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 1-cyclohexyl-N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4-oxo-5-(pyrrolidine-1-carbonyl)pyridine-3-carboxamide
• Synonyms: 1-cyclohexyl-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-oxo-5-(1-pyrrolidinylcarbonyl)-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.219927
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8706493
• LogD (pH = 7.4): 2.8706498
• Log P: 2.8706498
• Molar Refractivity: 130.5853 cm^3
• Polarizability: 49.846615 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.42
• LOG S: -6.62
• Polar Surface Area: 80.64 Å^2
• Rotatable Bonds: 5