N-{[3-methyl-7-(3-methylbenzoyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}methanesulfonamide

• ChemBase ID: 397351
• Molecular Formular: C19H23N3O3S
• Molecular Mass: 373.46922
• Monoisotopic Mass: 373.14601261
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)c3cc(ccc3)C)CC2)cnc1C)C
• Canonical SMILES: Cc1cccc(c1)C(=O)N1CCc2c(C1)cnc(c2CNS(=O)(=O)C)C
• InChI: InChI=1S/C19H23N3O3S/c1-13-5-4-6-15(9-13)19(23)22-8-7-17-16(12-22)10-20-14(2)18(17)11-21-26(3,24)25/h4-6,9-10,21H,7-8,11-12H2,1-3H3
• InChIKey: NZNJRVUURRSXFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.620017
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.73308253
• LogD (pH = 7.4): 0.8994897
• Log P: 0.90237284
• Molar Refractivity: 101.846 cm^3
• Polarizability: 39.179684 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.19
• LOG S: -4.09
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 3