3-[(1,1-dioxo-1λ6-thiolan-3-yl)(methyl)amino]-N-{[7-fluoro-5-(quinolin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

• ChemBase ID: 480472
• Molecular Formular: C26H28FN3O4S
• Molecular Mass: 497.5816232
• Monoisotopic Mass: 497.17845561
• SMILES: S1(=O)(=O)CC(N(CCC(=O)NCC2Oc3c(cc(c4cc5c(nc4)cccc5)cc3F)C2)C)CC1
• Canonical SMILES: O=C(CCN(C1CCS(=O)(=O)C1)C)NCC1Cc2c(O1)c(F)cc(c2)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C26H28FN3O4S/c1-30(21-7-9-35(32,33)16-21)8-6-25(31)29-15-22-12-19-11-18(13-23(27)26(19)34-22)20-10-17-4-2-3-5-24(17)28-14-20/h2-5,10-11,13-14,21-22H,6-9,12,15-16H2,1H3,(H,29,31)
• InChIKey: UOKGBXOUTBANPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]-N-{[7-fluoro-5-(quinolin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• IUPAC Traditional name: 3-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]-N-{[7-fluoro-5-(quinolin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• Synonyms: N~3~-(1,1-dioxidotetrahydro-3-thienyl)-N~1~-{[7-fluoro-5-(3-quinolinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-N~3~-methyl-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.730228
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.20326401
• LogD (pH = 7.4): 1.6267259
• Log P: 1.7932698
• Molar Refractivity: 130.8479 cm^3
• Polarizability: 53.91465 Å^3
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.87
• LOG S: -4.73
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 7