N-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]-3-(2-phenylethyl)-1,2-oxazole-5-carboxamide

• ChemBase ID: 452160
• Molecular Formular: C21H19N5O2
• Molecular Mass: 373.40786
• Monoisotopic Mass: 373.15387487
• SMILES: c1(onc(c1)CCc1ccccc1)C(=O)NCc1[nH]c(nn1)c1ccccc1
• Canonical SMILES: O=C(c1onc(c1)CCc1ccccc1)NCc1nnc([nH]1)c1ccccc1
• InChI: InChI=1S/C21H19N5O2/c27-21(18-13-17(26-28-18)12-11-15-7-3-1-4-8-15)22-14-19-23-20(25-24-19)16-9-5-2-6-10-16/h1-10,13H,11-12,14H2,(H,22,27)(H,23,24,25)
• InChIKey: ICIGOJWXAYVNSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]-3-(2-phenylethyl)-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]-3-(2-phenylethyl)-1,2-oxazole-5-carboxamide
• Synonyms: 3-(2-phenylethyl)-N-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.2007675
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.485673
• LogD (pH = 7.4): 2.4798946
• Log P: 2.4858756
• Molar Refractivity: 117.4792 cm^3
• Polarizability: 39.912094 Å^3
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.74
• LOG S: -6.19
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 7