2-[1-benzyl-5-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase ID: 642333
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: c1(c2noc3c2CCCC3)n(nc(n1)CC(=O)N)Cc1ccccc1
• Canonical SMILES: NC(=O)Cc1nn(c(n1)c1noc2c1CCCC2)Cc1ccccc1
• InChI: InChI=1S/C18H19N5O2/c19-15(24)10-16-20-18(17-13-8-4-5-9-14(13)25-22-17)23(21-16)11-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H2,19,24)
• InChIKey: BRCUDPIBAYRYIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-benzyl-5-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC Traditional name: 2-[1-benzyl-5-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-1,2,4-triazol-3-yl]acetamide
• Synonyms: 2-[1-benzyl-5-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-yl)-1H-1,2,4-triazol-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.554786
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9525504
• LogD (pH = 7.4): 2.9525516
• Log P: 2.9525516
• Molar Refractivity: 115.2241 cm^3
• Polarizability: 35.26565 Å^3
• Polar Surface Area: 99.83 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: 1.85
• LOG S: -3.24
• Polar Surface Area: 99.83 Å^2
• Rotatable Bonds: 5