2-(furan-2-amido)-7-oxo-N-[(4-phenyloxan-4-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

• ChemBase ID: 639460
• Molecular Formular: C25H25N3O5S
• Molecular Mass: 479.5481
• Monoisotopic Mass: 479.15149192
• SMILES: c12c(nc(s1)NC(=O)c1occc1)CC(C(=O)NCC1(c3ccccc3)CCOCC1)CC2=O
• Canonical SMILES: O=C(C1CC(=O)c2c(C1)nc(s2)NC(=O)c1ccco1)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C25H25N3O5S/c29-19-14-16(13-18-21(19)34-24(27-18)28-23(31)20-7-4-10-33-20)22(30)26-15-25(8-11-32-12-9-25)17-5-2-1-3-6-17/h1-7,10,16H,8-9,11-15H2,(H,26,30)(H,27,28,31)
• InChIKey: GHRPSYJHTARRDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-amido)-7-oxo-N-[(4-phenyloxan-4-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
• IUPAC Traditional name: 2-(furan-2-amido)-7-oxo-N-[(4-phenyloxan-4-yl)methyl]-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
• Synonyms: 2-(2-furoylamino)-7-oxo-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.589985
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3556902
• LogD (pH = 7.4): 2.3530684
• Log P: 2.3557239
• Molar Refractivity: 127.0385 cm^3
• Polarizability: 48.038593 Å^3
• Polar Surface Area: 110.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.87
• LOG S: -4.58
• Polar Surface Area: 110.53 Å^2
• Rotatable Bonds: 6