2-(2H-1,2,3-benzotriazol-2-yl)-N-[(dimethyl-1,2-oxazol-4-yl)methyl]acetamide

• ChemBase ID: 612430
• Molecular Formular: C14H15N5O2
• Molecular Mass: 285.3012
• Monoisotopic Mass: 285.12257475
• SMILES: n1(nc2c(n1)cccc2)CC(=O)NCc1c(onc1C)C
• Canonical SMILES: O=C(Cn1nc2c(n1)cccc2)NCc1c(C)noc1C
• InChI: InChI=1S/C14H15N5O2/c1-9-11(10(2)21-18-9)7-15-14(20)8-19-16-12-5-3-4-6-13(12)17-19/h3-6H,7-8H2,1-2H3,(H,15,20)
• InChIKey: SNENENPXBVNWBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,2,3-benzotriazol-2-yl)-N-[(dimethyl-1,2-oxazol-4-yl)methyl]acetamide
• IUPAC Traditional name: 2-(1,2,3-benzotriazol-2-yl)-N-[(dimethyl-1,2-oxazol-4-yl)methyl]acetamide
• Synonyms: 2-(2H-1,2,3-benzotriazol-2-yl)-N-[(3,5-dimethylisoxazol-4-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.626812
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8012068
• LogD (pH = 7.4): 0.80124915
• Log P: 0.8012499
• Molar Refractivity: 88.1955 cm^3
• Polarizability: 29.610281 Å^3
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.4
• LOG S: -2.48
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 4