2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}acetamide

• ChemBase ID: 579250
• Molecular Formular: C15H16N4O3S
• Molecular Mass: 332.37754
• Monoisotopic Mass: 332.09431139
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)NCc1c(nns1)C(C)C
• Canonical SMILES: O=C(Cn1c(=O)oc2c1cccc2)NCc1snnc1C(C)C
• InChI: InChI=1S/C15H16N4O3S/c1-9(2)14-12(23-18-17-14)7-16-13(20)8-19-10-5-3-4-6-11(10)22-15(19)21/h3-6,9H,7-8H2,1-2H3,(H,16,20)
• InChIKey: MGAQVFQSEDKAHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}acetamide
• IUPAC Traditional name: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
• Synonyms: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-2-(2-oxo-1,3-benzoxazol-3(2H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.983701
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9109511
• LogD (pH = 7.4): 1.9109509
• Log P: 1.9109519
• Molar Refractivity: 84.6712 cm^3
• Polarizability: 32.10658 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.26
• LOG S: -2.7
• Polar Surface Area: 90.02 Å^2
• Rotatable Bonds: 5