1-cyclohexyl-5-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-5-carbonyl)-N-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 414522
• Molecular Formular: C25H31N3O5
• Molecular Mass: 453.53074
• Monoisotopic Mass: 453.22637111
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC)C(=O)N1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: CNC(=O)c1cn(cc(c1=O)C(=O)N1CCCOc2c(C1)cccc2OC)C1CCCCC1
• InChI: InChI=1S/C25H31N3O5/c1-26-24(30)19-15-28(18-9-4-3-5-10-18)16-20(22(19)29)25(31)27-12-7-13-33-23-17(14-27)8-6-11-21(23)32-2/h6,8,11,15-16,18H,3-5,7,9-10,12-14H2,1-2H3,(H,26,30)
• InChIKey: OWRVGEFEUIGIOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-5-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-5-carbonyl)-N-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 1-cyclohexyl-5-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carbonyl)-N-methyl-4-oxopyridine-3-carboxamide
• Synonyms: 1-cyclohexyl-5-[(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)carbonyl]-N-methyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.167851
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9852641
• LogD (pH = 7.4): 1.9852647
• Log P: 1.9852647
• Molar Refractivity: 124.8438 cm^3
• Polarizability: 47.653 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.47
• LOG S: -5.31
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 3