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

• ChemBase ID: 718305
• Molecular Formular: C21H19N5O5S
• Molecular Mass: 453.47106
• Monoisotopic Mass: 453.11068973
• SMILES: n1c(oc(c1CNC(=O)c1nsnc1)C)c1ccc(NC(=O)c2oc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(o1)C(=O)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)c1nsnc1
• InChI: InChI=1S/C21H19N5O5S/c1-12-16(9-22-19(27)17-10-23-32-26-17)25-21(30-12)13-3-5-14(6-4-13)24-20(28)18-8-7-15(31-18)11-29-2/h3-8,10H,9,11H2,1-2H3,(H,22,27)(H,24,28)
• InChIKey: KCYLMBWPUUJABW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.815791
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.7359345
• LogD (pH = 7.4): 1.7357861
• Log P: 1.7359414
• Molar Refractivity: 128.8574 cm^3
• Polarizability: 43.563347 Å^3
• Polar Surface Area: 132.38 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 2.15
• LOG S: -5.64
• Polar Surface Area: 132.38 Å^2
• Rotatable Bonds: 7