N-{[7-(3,5-difluorobenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 325620
• Molecular Formular: C25H21F2N3O4
• Molecular Mass: 465.4487464
• Monoisotopic Mass: 465.15001261
• SMILES: N1(C(=O)c2cc(cc(c2)F)F)Cc2c(c(CNC(=O)c3cc4c(OCO4)cc3)c(nc2)C)CC1
• Canonical SMILES: Fc1cc(F)cc(c1)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C25H21F2N3O4/c1-14-21(11-29-24(31)15-2-3-22-23(8-15)34-13-33-22)20-4-5-30(12-17(20)10-28-14)25(32)16-6-18(26)9-19(27)7-16/h2-3,6-10H,4-5,11-13H2,1H3,(H,29,31)
• InChIKey: GIPBNNBNVRDQHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(3,5-difluorobenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-{[7-(3,5-difluorobenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-{[7-(3,5-difluorobenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.52445
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4859293
• LogD (pH = 7.4): 2.6540515
• Log P: 2.6567245
• Molar Refractivity: 120.074 cm^3
• Polarizability: 44.589806 Å^3
• Polar Surface Area: 80.76 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: 2.89
• LOG S: -5.97
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 4