N-[(2-{4-[5-(methoxymethyl)thiophene-2-amido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]oxolane-2-carboxamide

• ChemBase ID: 373598
• Molecular Formular: C23H25N3O5S
• Molecular Mass: 455.5267
• Monoisotopic Mass: 455.15149192
• SMILES: n1c(oc(c1CNC(=O)C1OCCC1)C)c1ccc(NC(=O)c2sc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(s1)C(=O)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)C1CCCO1
• InChI: InChI=1S/C23H25N3O5S/c1-14-18(12-24-21(27)19-4-3-11-30-19)26-23(31-14)15-5-7-16(8-6-15)25-22(28)20-10-9-17(32-20)13-29-2/h5-10,19H,3-4,11-13H2,1-2H3,(H,24,27)(H,25,28)
• InChIKey: SLCGSWKWIZTQHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-{4-[5-(methoxymethyl)thiophene-2-amido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]oxolane-2-carboxamide
• IUPAC Traditional name: N-[(2-{4-[5-(methoxymethyl)thiophene-2-amido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]oxolane-2-carboxamide
• Synonyms: N-({2-[4-({[5-(methoxymethyl)-2-thienyl]carbonyl}amino)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)tetrahydro-2-furancarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.671412
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.622165
• LogD (pH = 7.4): 2.6221483
• Log P: 2.6221702
• Molar Refractivity: 131.928 cm^3
• Polarizability: 46.27359 Å^3
• Polar Surface Area: 102.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.85
• LOG S: -5.25
• Polar Surface Area: 102.69 Å^2
• Rotatable Bonds: 7