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

• ChemBase ID: 315645
• Molecular Formular: C23H27N3O2S
• Molecular Mass: 409.54438
• Monoisotopic Mass: 409.18239812
• SMILES: N1(C(=O)/C(=C/C)/C)Cc2c(c(CNC(=O)c3c(SC)cccc3)c(nc2)C)CC1
• Canonical SMILES: C/C=C(/C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1ccccc1SC)C)\C
• InChI: InChI=1S/C23H27N3O2S/c1-5-15(2)23(28)26-11-10-18-17(14-26)12-24-16(3)20(18)13-25-22(27)19-8-6-7-9-21(19)29-4/h5-9,12H,10-11,13-14H2,1-4H3,(H,25,27)/b15-5+
• InChIKey: OCHATOCJLUKKMH-PJQLUOCWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.358018
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.889812
• LogD (pH = 7.4): 3.0579352
• Log P: 3.0606084
• Molar Refractivity: 120.641 cm^3
• Polarizability: 45.31109 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.78
• LOG S: -6.23
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4