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

• ChemBase ID: 408001
• Molecular Formular: C28H29N3O3S
• Molecular Mass: 487.61316
• Monoisotopic Mass: 487.1929628
• SMILES: N1(C(=O)CCC(=O)c2ccccc2)Cc2c(c(CNC(=O)CSc3ccccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCN(C2)C(=O)CCC(=O)c1ccccc1)CSc1ccccc1
• InChI: InChI=1S/C28H29N3O3S/c1-20-25(17-30-27(33)19-35-23-10-6-3-7-11-23)24-14-15-31(18-22(24)16-29-20)28(34)13-12-26(32)21-8-4-2-5-9-21/h2-11,16H,12-15,17-19H2,1H3,(H,30,33)
• InChIKey: SHMACBRDOKSBSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.718781
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4394608
• LogD (pH = 7.4): 2.6076243
• Log P: 2.6102982
• Molar Refractivity: 139.6491 cm^3
• Polarizability: 53.57464 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.69
• LOG S: -5.58
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 9