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

• ChemBase ID: 315482
• Molecular Formular: C27H29N3O2S
• Molecular Mass: 459.60306
• Monoisotopic Mass: 459.19804818
• SMILES: N1(C(=O)CCc2ccccc2)Cc2c(c(CNC(=O)c3c(SC)cccc3)c(nc2)C)CC1
• Canonical SMILES: CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)CCc1ccccc1
• InChI: InChI=1S/C27H29N3O2S/c1-19-24(17-29-27(32)23-10-6-7-11-25(23)33-2)22-14-15-30(18-21(22)16-28-19)26(31)13-12-20-8-4-3-5-9-20/h3-11,16H,12-15,17-18H2,1-2H3,(H,29,32)
• InChIKey: SDMXDUMMLPMICM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.35802
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6302187
• LogD (pH = 7.4): 3.7983649
• Log P: 3.8010383
• Molar Refractivity: 135.2856 cm^3
• Polarizability: 51.468708 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.3
• LOG S: -6.69
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6