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

• ChemBase ID: 817679
• Molecular Formular: C18H22ClN3O3S2
• Molecular Mass: 427.96858
• Monoisotopic Mass: 427.07911126
• SMILES: c1(C(=O)N2Cc3c(c(CNS(=O)(=O)CCC)c(nc3)C)CC2)c(ccs1)Cl
• Canonical SMILES: CCCS(=O)(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1sccc1Cl
• InChI: InChI=1S/C18H22ClN3O3S2/c1-3-8-27(24,25)21-10-15-12(2)20-9-13-11-22(6-4-14(13)15)18(23)17-16(19)5-7-26-17/h5,7,9,21H,3-4,6,8,10-11H2,1-2H3
• InChIKey: WTOKXDMOAJJKNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(3-chlorothiophene-2-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}propane-1-sulfonamide
• IUPAC Traditional name: N-{[7-(3-chlorothiophene-2-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}propane-1-sulfonamide
• Synonyms: N-({7-[(3-chloro-2-thienyl)carbonyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1-propanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.539859
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7681074
• LogD (pH = 7.4): 1.934467
• Log P: 1.9373971
• Molar Refractivity: 107.8959 cm^3
• Polarizability: 41.75685 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.29
• LOG S: -5.11
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 3