N-({3-methyl-7-[4-(propan-2-yloxy)benzoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(methylsulfanyl)benzamide

• ChemBase ID: 398466
• Molecular Formular: C28H31N3O3S
• Molecular Mass: 489.62904
• Monoisotopic Mass: 489.20861287
• SMILES: N1(C(=O)c2ccc(OC(C)C)cc2)Cc2c(c(CNC(=O)c3c(SC)cccc3)c(nc2)C)CC1
• Canonical SMILES: CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccc(cc1)OC(C)C
• InChI: InChI=1S/C28H31N3O3S/c1-18(2)34-22-11-9-20(10-12-22)28(33)31-14-13-23-21(17-31)15-29-19(3)25(23)16-30-27(32)24-7-5-6-8-26(24)35-4/h5-12,15,18H,13-14,16-17H2,1-4H3,(H,30,32)
• InChIKey: BXWRYGSTPUOQKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-methyl-7-[4-(propan-2-yloxy)benzoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(methylsulfanyl)benzamide
• IUPAC Traditional name: N-{[7-(4-isopropoxybenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-(methylsulfanyl)benzamide
• Synonyms: N-{[7-(4-isopropoxybenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(methylthio)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.358018
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8212206
• LogD (pH = 7.4): 3.989343
• Log P: 3.9920158
• Molar Refractivity: 142.2638 cm^3
• Polarizability: 53.762005 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.7
• LOG S: -7.28
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5