N-{[3-methyl-7-(oxolane-2-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(phenylsulfanyl)acetamide

• ChemBase ID: 468431
• Molecular Formular: C23H27N3O3S
• Molecular Mass: 425.54378
• Monoisotopic Mass: 425.17731274
• SMILES: N1(C(=O)C2OCCC2)Cc2c(c(CNC(=O)CSc3ccccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(CSc1ccccc1)NCc1c(C)ncc2c1CCN(C2)C(=O)C1CCCO1
• InChI: InChI=1S/C23H27N3O3S/c1-16-20(13-25-22(27)15-30-18-6-3-2-4-7-18)19-9-10-26(14-17(19)12-24-16)23(28)21-8-5-11-29-21/h2-4,6-7,12,21H,5,8-11,13-15H2,1H3,(H,25,27)
• InChIKey: GHCQFMOBNJRMGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-methyl-7-(oxolane-2-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(phenylsulfanyl)acetamide
• IUPAC Traditional name: N-{[3-methyl-7-(oxolane-2-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-(phenylsulfanyl)acetamide
• Synonyms: N-{[3-methyl-7-(tetrahydro-2-furanylcarbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(phenylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.940756
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3039945
• LogD (pH = 7.4): 1.4721549
• Log P: 1.4748285
• Molar Refractivity: 118.6784 cm^3
• Polarizability: 45.73726 Å^3
• Polar Surface Area: 71.53 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: 1.5
• LOG S: -3.79
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6