3-methyl-N-({3-methyl-7-[2-(4-methylphenoxy)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)thiophene-2-carboxamide

• ChemBase ID: 417994
• Molecular Formular: C25H27N3O3S
• Molecular Mass: 449.56518
• Monoisotopic Mass: 449.17731274
• SMILES: N1(C(=O)COc2ccc(cc2)C)Cc2c(c(CNC(=O)c3c(ccs3)C)c(nc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)OCC(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1sccc1C)C
• InChI: InChI=1S/C25H27N3O3S/c1-16-4-6-20(7-5-16)31-15-23(29)28-10-8-21-19(14-28)12-26-18(3)22(21)13-27-25(30)24-17(2)9-11-32-24/h4-7,9,11-12H,8,10,13-15H2,1-3H3,(H,27,30)
• InChIKey: NFSQWUKBWUMJDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-({3-methyl-7-[2-(4-methylphenoxy)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)thiophene-2-carboxamide
• IUPAC Traditional name: 3-methyl-N-({3-methyl-7-[2-(4-methylphenoxy)acetyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)thiophene-2-carboxamide
• Synonyms: 3-methyl-N-({3-methyl-7-[(4-methylphenoxy)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.699294
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1797245
• LogD (pH = 7.4): 3.347867
• Log P: 3.3505404
• Molar Refractivity: 126.1382 cm^3
• Polarizability: 47.6115 Å^3
• Polar Surface Area: 71.53 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: 2.96
• LOG S: -6.04
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6