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

• ChemBase ID: 361964
• Molecular Formular: C27H27N3O4S
• Molecular Mass: 489.58598
• Monoisotopic Mass: 489.17222736
• SMILES: n1c(oc(c1CNC(=O)CCc1ccccc1)C)c1ccc(NC(=O)c2sc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(s1)C(=O)Nc1ccc(cc1)c1oc(c(n1)CNC(=O)CCc1ccccc1)C
• InChI: InChI=1S/C27H27N3O4S/c1-18-23(16-28-25(31)15-8-19-6-4-3-5-7-19)30-27(34-18)20-9-11-21(12-10-20)29-26(32)24-14-13-22(35-24)17-33-2/h3-7,9-14H,8,15-17H2,1-2H3,(H,28,31)(H,29,32)
• InChIKey: ZMTIWEPMRJGKLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(methoxymethyl)-N-(4-{5-methyl-4-[(3-phenylpropanamido)methyl]-1,3-oxazol-2-yl}phenyl)thiophene-2-carboxamide
• IUPAC Traditional name: 5-(methoxymethyl)-N-(4-{5-methyl-4-[(3-phenylpropanamido)methyl]-1,3-oxazol-2-yl}phenyl)thiophene-2-carboxamide
• Synonyms: 5-(methoxymethyl)-N-[4-(5-methyl-4-{[(3-phenylpropanoyl)amino]methyl}-1,3-oxazol-2-yl)phenyl]-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.702441
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.4574413
• LogD (pH = 7.4): 4.457426
• Log P: 4.4574466
• Molar Refractivity: 147.5112 cm^3
• Polarizability: 52.1697 Å^3
• Polar Surface Area: 93.46 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.47
• LOG S: -7.17
• Polar Surface Area: 93.46 Å^2
• Rotatable Bonds: 9