N-({7-[4-(4-fluorophenyl)-4-oxobutanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(thiophen-3-yl)acetamide

• ChemBase ID: 636658
• Molecular Formular: C26H26FN3O3S
• Molecular Mass: 479.5663432
• Monoisotopic Mass: 479.16789093
• SMILES: N1(C(=O)CCC(=O)c2ccc(cc2)F)Cc2c(c(CNC(=O)Cc3cscc3)c(nc2)C)CC1
• Canonical SMILES: O=C(Cc1cscc1)NCc1c(C)ncc2c1CCN(C2)C(=O)CCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C26H26FN3O3S/c1-17-23(14-29-25(32)12-18-9-11-34-16-18)22-8-10-30(15-20(22)13-28-17)26(33)7-6-24(31)19-2-4-21(27)5-3-19/h2-5,9,11,13,16H,6-8,10,12,14-15H2,1H3,(H,29,32)
• InChIKey: JPQVJKOCDPJADU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-[4-(4-fluorophenyl)-4-oxobutanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(thiophen-3-yl)acetamide
• IUPAC Traditional name: N-({7-[4-(4-fluorophenyl)-4-oxobutanoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-(thiophen-3-yl)acetamide
• Synonyms: N-({7-[4-(4-fluorophenyl)-4-oxobutanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(3-thienyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.766436
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.205486
• LogD (pH = 7.4): 2.37365
• Log P: 2.3763237
• Molar Refractivity: 129.2878 cm^3
• Polarizability: 48.874744 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.14
• LOG S: -5.76
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 8