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

• ChemBase ID: 696255
• Molecular Formular: C22H22ClN3O3S2
• Molecular Mass: 476.01138
• Monoisotopic Mass: 475.07911126
• SMILES: c1(C(=O)N2Cc3c(c(CNS(=O)(=O)Cc4ccccc4)c(nc3)C)CC2)c(ccs1)Cl
• Canonical SMILES: Cc1ncc2c(c1CNS(=O)(=O)Cc1ccccc1)CCN(C2)C(=O)c1sccc1Cl
• InChI: InChI=1S/C22H22ClN3O3S2/c1-15-19(12-25-31(28,29)14-16-5-3-2-4-6-16)18-7-9-26(13-17(18)11-24-15)22(27)21-20(23)8-10-30-21/h2-6,8,10-11,25H,7,9,12-14H2,1H3
• InChIKey: QVIIKKJBBKLXLK-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}-1-phenylmethanesulfonamide
• IUPAC Traditional name: N-{[7-(3-chlorothiophene-2-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-1-phenylmethanesulfonamide
• Synonyms: N-({7-[(3-chloro-2-thienyl)carbonyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1-phenylmethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.078611
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6132362
• LogD (pH = 7.4): 2.7790716
• Log P: 2.7825398
• Molar Refractivity: 123.2359 cm^3
• Polarizability: 47.61548 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: 2.92
• LOG S: -6.05
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 5