2-(furan-3-amido)-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

• ChemBase ID: 340285
• Molecular Formular: C23H23N3O7S
• Molecular Mass: 485.50962
• Monoisotopic Mass: 485.12567109
• SMILES: c12c(nc(s1)NC(=O)c1cocc1)CC(C(=O)NCC(COc1cc(OC)ccc1)O)CC2=O
• Canonical SMILES: COc1cccc(c1)OCC(CNC(=O)C1CC(=O)c2c(C1)nc(s2)NC(=O)c1cocc1)O
• InChI: InChI=1S/C23H23N3O7S/c1-31-16-3-2-4-17(9-16)33-12-15(27)10-24-21(29)14-7-18-20(19(28)8-14)34-23(25-18)26-22(30)13-5-6-32-11-13/h2-6,9,11,14-15,27H,7-8,10,12H2,1H3,(H,24,29)(H,25,26,30)
• InChIKey: LRRFDRSAVXPLKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-3-amido)-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
• IUPAC Traditional name: 2-(furan-3-amido)-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
• Synonyms: 2-(3-furoylamino)-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.167723
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.3581656
• LogD (pH = 7.4): 1.3574706
• Log P: 1.3581746
• Molar Refractivity: 122.3523 cm^3
• Polarizability: 46.465107 Å^3
• Polar Surface Area: 139.99 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 3
• Log P: 1.56
• LOG S: -3.81
• Polar Surface Area: 139.99 Å^2
• Rotatable Bonds: 8