5-(2-phenylmorpholine-4-carbonyl)-1H-1,2,3-benzotriazole

• ChemBase ID: 831942
• Molecular Formular: C17H16N4O2
• Molecular Mass: 308.33454
• Monoisotopic Mass: 308.12732577
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)CC(OCC1)c1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)N1CCOC(C1)c1ccccc1
• InChI: InChI=1S/C17H16N4O2/c22-17(13-6-7-14-15(10-13)19-20-18-14)21-8-9-23-16(11-21)12-4-2-1-3-5-12/h1-7,10,16H,8-9,11H2,(H,18,19,20)
• InChIKey: AHRWREYRVKOTHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-phenylmorpholine-4-carbonyl)-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 5-(2-phenylmorpholine-4-carbonyl)-1H-1,2,3-benzotriazole
• Synonyms: 5-[(2-phenyl-4-morpholinyl)carbonyl]-1H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.204974
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1641784
• LogD (pH = 7.4): 2.1034598
• Log P: 2.1650143
• Molar Refractivity: 86.2872 cm^3
• Polarizability: 33.52113 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.77
• LOG S: -3.76
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 2