N-methyl-2-[3-methyl-5-oxo-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide

• ChemBase ID: 490327
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: n1(c(=O)n(nc1C)CC(=O)N(C(c1nocc1)C)C)CCc1ccccc1
• Canonical SMILES: O=C(N(C(c1nocc1)C)C)Cn1nc(n(c1=O)CCc1ccccc1)C
• InChI: InChI=1S/C19H23N5O3/c1-14(17-10-12-27-21-17)22(3)18(25)13-24-19(26)23(15(2)20-24)11-9-16-7-5-4-6-8-16/h4-8,10,12,14H,9,11,13H2,1-3H3
• InChIKey: HIOHABVLZPGCEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.517983
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7582754
• LogD (pH = 7.4): 1.7582755
• Log P: 1.7582755
• Molar Refractivity: 100.0531 cm^3
• Polarizability: 37.910122 Å^3
• Polar Surface Area: 82.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.57
• LOG S: -2.72
• Polar Surface Area: 86.16 Å^2
• Rotatable Bonds: 7