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

• ChemBase ID: 455289
• Molecular Formular: C27H29N3O2S
• Molecular Mass: 459.60306
• Monoisotopic Mass: 459.19804818
• SMILES: N1(C(=O)c2cc(c3cc(ccc3)C)ccc2)Cc2c(c(CNC(=O)CSC)c(nc2)C)CC1
• Canonical SMILES: CSCC(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C27H29N3O2S/c1-18-6-4-7-20(12-18)21-8-5-9-22(13-21)27(32)30-11-10-24-23(16-30)14-28-19(2)25(24)15-29-26(31)17-33-3/h4-9,12-14H,10-11,15-17H2,1-3H3,(H,29,31)
• InChIKey: GOGYHEDYNZCVOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-methyl-7-[3-(3-methylphenyl)benzoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(methylsulfanyl)acetamide
• IUPAC Traditional name: N-({3-methyl-7-[3-(3-methylphenyl)benzoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-(methylsulfanyl)acetamide
• Synonyms: N-({3-methyl-7-[(3'-methyl-3-biphenylyl)carbonyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(methylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.00588
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4973211
• LogD (pH = 7.4): 3.6654608
• Log P: 3.668134
• Molar Refractivity: 135.8614 cm^3
• Polarizability: 52.775814 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.81
• LOG S: -6.8
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5