N-{[7-(1-benzofuran-2-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-methylthiophene-2-carboxamide

• ChemBase ID: 653331
• Molecular Formular: C25H23N3O3S
• Molecular Mass: 445.53342
• Monoisotopic Mass: 445.14601261
• SMILES: c1(C(=O)N2Cc3c(c(CNC(=O)c4c(ccs4)C)c(nc3)C)CC2)oc2c(c1)cccc2
• Canonical SMILES: Cc1ncc2c(c1CNC(=O)c1sccc1C)CCN(C2)C(=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C25H23N3O3S/c1-15-8-10-32-23(15)24(29)27-13-20-16(2)26-12-18-14-28(9-7-19(18)20)25(30)22-11-17-5-3-4-6-21(17)31-22/h3-6,8,10-12H,7,9,13-14H2,1-2H3,(H,27,29)
• InChIKey: FLOYPMKCCINNBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(1-benzofuran-2-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-methylthiophene-2-carboxamide
• IUPAC Traditional name: N-{[7-(1-benzofuran-2-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-3-methylthiophene-2-carboxamide
• Synonyms: N-{[7-(1-benzofuran-2-ylcarbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-methyl-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.705614
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0827224
• LogD (pH = 7.4): 3.2508416
• Log P: 3.2535143
• Molar Refractivity: 124.524 cm^3
• Polarizability: 47.487984 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.27
• LOG S: -6.92
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 4