N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetamide

• ChemBase ID: 666745
• Molecular Formular: C15H17N5O3
• Molecular Mass: 315.32718
• Monoisotopic Mass: 315.13313943
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)NCCn1nc(nc1C)C
• Canonical SMILES: O=C(Cn1c(=O)oc2c1cccc2)NCCn1nc(nc1C)C
• InChI: InChI=1S/C15H17N5O3/c1-10-17-11(2)20(18-10)8-7-16-14(21)9-19-12-5-3-4-6-13(12)23-15(19)22/h3-6H,7-9H2,1-2H3,(H,16,21)
• InChIKey: RNZOZHQXFOHWAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetamide
• IUPAC Traditional name: N-[2-(dimethyl-1,2,4-triazol-1-yl)ethyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
• Synonyms: N-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-2-(2-oxo-1,3-benzoxazol-3(2H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.552607
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.24956493
• LogD (pH = 7.4): 0.25048235
• Log P: 0.2504941
• Molar Refractivity: 93.4152 cm^3
• Polarizability: 31.00595 Å^3
• Polar Surface Area: 89.35 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: 0.92
• LOG S: -2.29
• Polar Surface Area: 94.95 Å^2
• Rotatable Bonds: 5