N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-5-phenyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 679431
• Molecular Formular: C19H17N5O2
• Molecular Mass: 347.37058
• Monoisotopic Mass: 347.13822481
• SMILES: n1nc2c(n1CCCNC(=O)c1noc(c1)c1ccccc1)cccc2
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C19H17N5O2/c25-19(16-13-18(26-22-16)14-7-2-1-3-8-14)20-11-6-12-24-17-10-5-4-9-15(17)21-23-24/h1-5,7-10,13H,6,11-12H2,(H,20,25)
• InChIKey: UZXHPFYPTVFEDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-5-phenyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-5-phenyl-1,2-oxazole-3-carboxamide
• Synonyms: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-5-phenyl-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.750005
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6785731
• LogD (pH = 7.4): 2.6785758
• Log P: 2.6785774
• Molar Refractivity: 108.2873 cm^3
• Polarizability: 38.673634 Å^3
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.12
• LOG S: -3.54
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 6