3-{[3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 513447
• Molecular Formular: C14H16N4O2
• Molecular Mass: 272.30244
• Monoisotopic Mass: 272.12732577
• SMILES: n1(c(=O)oc2c1cccc2)Cc1nc(n[nH]1)CC(C)C
• Canonical SMILES: CC(Cc1n[nH]c(n1)Cn1c(=O)oc2c1cccc2)C
• InChI: InChI=1S/C14H16N4O2/c1-9(2)7-12-15-13(17-16-12)8-18-10-5-3-4-6-11(10)20-14(18)19/h3-6,9H,7-8H2,1-2H3,(H,15,16,17)
• InChIKey: ITJMKKZPQBVUOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-{[5-(2-methylpropyl)-2H-1,2,4-triazol-3-yl]methyl}-1,3-benzoxazol-2-one
• Synonyms: 3-[(3-isobutyl-1H-1,2,4-triazol-5-yl)methyl]-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.129876
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5122519
• LogD (pH = 7.4): 2.441772
• Log P: 2.5136895
• Molar Refractivity: 74.5821 cm^3
• Polarizability: 27.977007 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.15
• LOG S: -3.03
• Polar Surface Area: 76.71 Å^2
• Rotatable Bonds: 4