N-({3-methyl-7-[2-(7-methyl-2-oxo-2H-chromen-4-yl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)furan-2-carboxamide

• ChemBase ID: 546666
• Molecular Formular: C27H25N3O5
• Molecular Mass: 471.5045
• Monoisotopic Mass: 471.17942092
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)C)CC(=O)N1Cc2c(c(CNC(=O)c3occc3)c(nc2)C)CC1
• Canonical SMILES: Cc1ccc2c(c1)oc(=O)cc2CC(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1ccco1)C
• InChI: InChI=1S/C27H25N3O5/c1-16-5-6-21-18(12-26(32)35-24(21)10-16)11-25(31)30-8-7-20-19(15-30)13-28-17(2)22(20)14-29-27(33)23-4-3-9-34-23/h3-6,9-10,12-13H,7-8,11,14-15H2,1-2H3,(H,29,33)
• InChIKey: JRYAVIIFVYBOBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-methyl-7-[2-(7-methyl-2-oxo-2H-chromen-4-yl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)furan-2-carboxamide
• IUPAC Traditional name: N-({3-methyl-7-[2-(7-methyl-2-oxochromen-4-yl)acetyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)furan-2-carboxamide
• Synonyms: N-({3-methyl-7-[(7-methyl-2-oxo-2H-chromen-4-yl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.937312
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7271903
• LogD (pH = 7.4): 1.8953341
• Log P: 1.8980075
• Molar Refractivity: 130.0892 cm^3
• Polarizability: 48.769444 Å^3
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.96
• LOG S: -5.54
• Polar Surface Area: 105.65 Å^2
• Rotatable Bonds: 5