2,5-dimethyl-N-{2-[5-methyl-4-({2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamido}methyl)-1,3-oxazol-2-yl]phenyl}furan-3-carboxamide

• ChemBase ID: 433227
• Molecular Formular: C24H24N4O4S2
• Molecular Mass: 496.60176
• Monoisotopic Mass: 496.12389727
• SMILES: c1(C(=O)Nc2c(c3nc(c(o3)C)CNC(=O)CSc3nc(cs3)C)cccc2)c(oc(c1)C)C
• Canonical SMILES: O=C(NCc1nc(oc1C)c1ccccc1NC(=O)c1cc(oc1C)C)CSc1scc(n1)C
• InChI: InChI=1S/C24H24N4O4S2/c1-13-11-33-24(26-13)34-12-21(29)25-10-20-16(4)32-23(28-20)17-7-5-6-8-19(17)27-22(30)18-9-14(2)31-15(18)3/h5-9,11H,10,12H2,1-4H3,(H,25,29)(H,27,30)
• InChIKey: DSTFVKXBYZNTLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-N-{2-[5-methyl-4-({2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamido}methyl)-1,3-oxazol-2-yl]phenyl}furan-3-carboxamide
• IUPAC Traditional name: 2,5-dimethyl-N-{2-[5-methyl-4-({2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamido}methyl)-1,3-oxazol-2-yl]phenyl}furan-3-carboxamide
• Synonyms: 2,5-dimethyl-N-(2-{5-methyl-4-[({[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}amino)methyl]-1,3-oxazol-2-yl}phenyl)-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.818968
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2626364
• LogD (pH = 7.4): 3.2626636
• Log P: 3.2626798
• Molar Refractivity: 144.4386 cm^3
• Polarizability: 50.34708 Å^3
• Polar Surface Area: 110.26 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: 2.28
• LOG S: -7.08
• Polar Surface Area: 110.26 Å^2
• Rotatable Bonds: 8