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

• ChemBase ID: 445903
• Molecular Formular: C26H25N3O4S
• Molecular Mass: 475.5594
• Monoisotopic Mass: 475.1565773
• SMILES: c1(C(=O)N2Cc3c(c(CNS(=O)(=O)Cc4ccccc4)c(nc3)C)CC2)oc2c(c1)cccc2
• Canonical SMILES: Cc1ncc2c(c1CNS(=O)(=O)Cc1ccccc1)CCN(C2)C(=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C26H25N3O4S/c1-18-23(15-28-34(31,32)17-19-7-3-2-4-8-19)22-11-12-29(16-21(22)14-27-18)26(30)25-13-20-9-5-6-10-24(20)33-25/h2-10,13-14,28H,11-12,15-17H2,1H3
• InChIKey: RHHPKVINROWLPT-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}-1-phenylmethanesulfonamide
• IUPAC Traditional name: N-{[7-(1-benzofuran-2-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-1-phenylmethanesulfonamide
• Synonyms: N-{[7-(1-benzofuran-2-ylcarbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1-phenylmethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.07861
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1754363
• LogD (pH = 7.4): 2.3412702
• Log P: 2.3447382
• Molar Refractivity: 130.2598 cm^3
• Polarizability: 51.375183 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.94
• LOG S: -6.19
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 5