(2E)-N-{[7-(4-acetylbenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-(thiophen-2-yl)prop-2-enamide

• ChemBase ID: 328874
• Molecular Formular: C26H25N3O3S
• Molecular Mass: 459.56
• Monoisotopic Mass: 459.16166268
• SMILES: N1(C(=O)c2ccc(C(=O)C)cc2)Cc2c(c(CNC(=O)/C=C/c3sccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(/C=C/c1cccs1)NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C26H25N3O3S/c1-17-24(15-28-25(31)10-9-22-4-3-13-33-22)23-11-12-29(16-21(23)14-27-17)26(32)20-7-5-19(6-8-20)18(2)30/h3-10,13-14H,11-12,15-16H2,1-2H3,(H,28,31)/b10-9+
• InChIKey: BDHXNSGVUVPUKT-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-{[7-(4-acetylbenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-(thiophen-2-yl)prop-2-enamide
• IUPAC Traditional name: (2E)-N-{[7-(4-acetylbenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-3-(thiophen-2-yl)prop-2-enamide
• Synonyms: (2E)-N-{[7-(4-acetylbenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-(2-thienyl)acrylamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.9169855
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5530775
• LogD (pH = 7.4): 2.7212007
• Log P: 2.7238736
• Molar Refractivity: 130.9127 cm^3
• Polarizability: 48.799637 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.82
• LOG S: -6.55
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 6