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

• ChemBase ID: 699305
• Molecular Formular: C25H26N4O5S
• Molecular Mass: 494.56274
• Monoisotopic Mass: 494.16239095
• SMILES: n1c(oc(c1CNC(=O)CCc1c(ncs1)C)C)c1ccc(NC(=O)c2oc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(o1)C(=O)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)CCc1scnc1C
• InChI: InChI=1S/C25H26N4O5S/c1-15-22(35-14-27-15)10-11-23(30)26-12-20-16(2)33-25(29-20)17-4-6-18(7-5-17)28-24(31)21-9-8-19(34-21)13-32-3/h4-9,14H,10-13H2,1-3H3,(H,26,30)(H,28,31)
• InChIKey: KKSDGMLQHNACEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(methoxymethyl)-N-[4-(5-methyl-4-{[3-(4-methyl-1,3-thiazol-5-yl)propanamido]methyl}-1,3-oxazol-2-yl)phenyl]furan-2-carboxamide
• IUPAC Traditional name: 5-(methoxymethyl)-N-[4-(5-methyl-4-{[3-(4-methyl-1,3-thiazol-5-yl)propanamido]methyl}-1,3-oxazol-2-yl)phenyl]furan-2-carboxamide
• Synonyms: 5-(methoxymethyl)-N-{4-[5-methyl-4-({[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]amino}methyl)-1,3-oxazol-2-yl]phenyl}-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.963525
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3146362
• LogD (pH = 7.4): 2.314859
• Log P: 2.314976
• Molar Refractivity: 142.8436 cm^3
• Polarizability: 49.961372 Å^3
• Polar Surface Area: 119.49 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.69
• LOG S: -6.28
• Polar Surface Area: 119.49 Å^2
• Rotatable Bonds: 9