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

• ChemBase ID: 437153
• Molecular Formular: C23H25N3O4S2
• Molecular Mass: 471.5923
• Monoisotopic Mass: 471.1286483
• SMILES: S(=O)(=O)(c1ccsc1)NCc1c2c(CN(C(=O)Cc3c(OC)cccc3)CC2)cnc1C
• Canonical SMILES: COc1ccccc1CC(=O)N1CCc2c(C1)cnc(c2CNS(=O)(=O)c1ccsc1)C
• InChI: InChI=1S/C23H25N3O4S2/c1-16-21(13-25-32(28,29)19-8-10-31-15-19)20-7-9-26(14-18(20)12-24-16)23(27)11-17-5-3-4-6-22(17)30-2/h3-6,8,10,12,15,25H,7,9,11,13-14H2,1-2H3
• InChIKey: OBCIOHFTKAZDTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.54272
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9370923
• LogD (pH = 7.4): 2.1010106
• Log P: 2.1064136
• Molar Refractivity: 124.5742 cm^3
• Polarizability: 48.40118 Å^3
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.71
• LOG S: -4.78
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 5