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

• ChemBase ID: 838190
• Molecular Formular: C26H27N3O5S
• Molecular Mass: 493.57468
• Monoisotopic Mass: 493.16714198
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)c3cc4c(OCCO4)cc3)CC2)cnc1C)Cc1ccccc1
• Canonical SMILES: Cc1ncc2c(c1CNS(=O)(=O)Cc1ccccc1)CCN(C2)C(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C26H27N3O5S/c1-18-23(15-28-35(31,32)17-19-5-3-2-4-6-19)22-9-10-29(16-21(22)14-27-18)26(30)20-7-8-24-25(13-20)34-12-11-33-24/h2-8,13-14,28H,9-12,15-17H2,1H3
• InChIKey: ZZMTVMMHTOCYRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1-phenylmethanesulfonamide
• IUPAC Traditional name: N-{[7-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-1-phenylmethanesulfonamide
• Synonyms: N-{[7-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1-phenylmethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.078611
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6094418
• LogD (pH = 7.4): 1.7752781
• Log P: 1.7787464
• Molar Refractivity: 132.4986 cm^3
• Polarizability: 51.32325 Å^3
• Polar Surface Area: 97.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.55
• LOG S: -5.41
• Polar Surface Area: 97.83 Å^2
• Rotatable Bonds: 5