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

• ChemBase ID: 687426
• Molecular Formular: C25H26ClN3O4
• Molecular Mass: 467.94464
• Monoisotopic Mass: 467.16118401
• SMILES: N1(C(=O)Cc2ccc(Cl)cc2)Cc2c(c(CNC(=O)c3oc(cc3)COC)c(nc2)C)CC1
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C25H26ClN3O4/c1-16-22(13-28-25(31)23-8-7-20(33-23)15-32-2)21-9-10-29(14-18(21)12-27-16)24(30)11-17-3-5-19(26)6-4-17/h3-8,12H,9-11,13-15H2,1-2H3,(H,28,31)
• InChIKey: KIJHPYXFTZBWGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.785324
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0175045
• LogD (pH = 7.4): 2.1856482
• Log P: 2.1883216
• Molar Refractivity: 126.566 cm^3
• Polarizability: 47.878548 Å^3
• Polar Surface Area: 84.67 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: 3.68
• LOG S: -6.16
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 6