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

• ChemBase ID: 349291
• Molecular Formular: C23H22N4O4S2
• Molecular Mass: 482.57518
• Monoisotopic Mass: 482.1082472
• SMILES: n1c(oc(c1CNC(=O)c1nc(sc1)C)C)c1ccc(NC(=O)c2sc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(s1)C(=O)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)c1csc(n1)C
• InChI: InChI=1S/C23H22N4O4S2/c1-13-18(10-24-21(28)19-12-32-14(2)25-19)27-23(31-13)15-4-6-16(7-5-15)26-22(29)20-9-8-17(33-20)11-30-3/h4-9,12H,10-11H2,1-3H3,(H,24,28)(H,26,29)
• InChIKey: OCQQSHQRQNNCOE-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]-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-[(2-{4-[5-(methoxymethyl)thiophene-2-amido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-2-methyl-1,3-thiazole-4-carboxamide
• Synonyms: N-({2-[4-({[5-(methoxymethyl)-2-thienyl]carbonyl}amino)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-2-methyl-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.701737
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.200412
• LogD (pH = 7.4): 3.2003996
• Log P: 3.2004204
• Molar Refractivity: 138.1359 cm^3
• Polarizability: 47.89784 Å^3
• Polar Surface Area: 106.35 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: 3.2
• LOG S: -7.18
• Polar Surface Area: 106.35 Å^2
• Rotatable Bonds: 7