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

• ChemBase ID: 518850
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: c1(C(=O)NCc2c3c(CN(C(=O)C(CC)CC)CC3)cnc2C)c(occ1)C
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1ccoc1C)C)CC
• InChI: InChI=1S/C22H29N3O3/c1-5-16(6-2)22(27)25-9-7-19-17(13-25)11-23-14(3)20(19)12-24-21(26)18-8-10-28-15(18)4/h8,10-11,16H,5-7,9,12-13H2,1-4H3,(H,24,26)
• InChIKey: UZAYUOMTZVUSOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.585748
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1955595
• LogD (pH = 7.4): 2.3637056
• Log P: 2.366379
• Molar Refractivity: 109.2703 cm^3
• Polarizability: 41.151054 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.51
• LOG S: -4.41
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 4