N-{[7-(cyclohex-3-ene-1-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-methylfuran-3-carboxamide

• ChemBase ID: 593640
• Molecular Formular: C23H27N3O3
• Molecular Mass: 393.47878
• Monoisotopic Mass: 393.20524174
• SMILES: c1(C(=O)NCc2c3c(CN(C(=O)C4CC=CCC4)CC3)cnc2C)c(occ1)C
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1ccoc1C)C)C1CCC=CC1
• InChI: InChI=1S/C23H27N3O3/c1-15-21(13-25-22(27)19-9-11-29-16(19)2)20-8-10-26(14-18(20)12-24-15)23(28)17-6-4-3-5-7-17/h3-4,9,11-12,17H,5-8,10,13-14H2,1-2H3,(H,25,27)
• InChIKey: FKQSYUWKURRREC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(cyclohex-3-ene-1-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-methylfuran-3-carboxamide
• IUPAC Traditional name: N-{[7-(cyclohex-3-ene-1-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-methylfuran-3-carboxamide
• Synonyms: N-{[7-(3-cyclohexen-1-ylcarbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-methyl-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.61124
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8144804
• LogD (pH = 7.4): 1.9826267
• Log P: 1.9853001
• Molar Refractivity: 113.1857 cm^3
• Polarizability: 42.02183 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.16
• LOG S: -5.0
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 4