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

• ChemBase ID: 403064
• Molecular Formular: C25H27N3O4
• Molecular Mass: 433.49958
• Monoisotopic Mass: 433.20015636
• SMILES: N1(C(=O)c2cc(ccc2)C)Cc2c(c(CNC(=O)c3oc(cc3)COC)c(nc2)C)CC1
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1cccc(c1)C
• InChI: InChI=1S/C25H27N3O4/c1-16-5-4-6-18(11-16)25(30)28-10-9-21-19(14-28)12-26-17(2)22(21)13-27-24(29)23-8-7-20(32-23)15-31-3/h4-8,11-12H,9-10,13-15H2,1-3H3,(H,27,29)
• InChIKey: AYXVALOHRQTYFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.785323
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9467397
• LogD (pH = 7.4): 2.11486
• Log P: 2.117533
• Molar Refractivity: 122.751 cm^3
• Polarizability: 45.69768 Å^3
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.17
• LOG S: -5.95
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 5