2-(2-phenylethyl)-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 378242
• Molecular Formular: C21H21N5O2
• Molecular Mass: 375.42374
• Monoisotopic Mass: 375.16952494
• SMILES: n1c(oc2c1cc(C(=O)NC(Cn1ncnc1)C)cc2)CCc1ccccc1
• Canonical SMILES: CC(NC(=O)c1ccc2c(c1)nc(o2)CCc1ccccc1)Cn1cncn1
• InChI: InChI=1S/C21H21N5O2/c1-15(12-26-14-22-13-23-26)24-21(27)17-8-9-19-18(11-17)25-20(28-19)10-7-16-5-3-2-4-6-16/h2-6,8-9,11,13-15H,7,10,12H2,1H3,(H,24,27)
• InChIKey: VUGMYOIKEXVCPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.577816
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7555518
• LogD (pH = 7.4): 2.7557883
• Log P: 2.7557912
• Molar Refractivity: 117.0471 cm^3
• Polarizability: 40.824596 Å^3
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.07
• LOG S: -5.12
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 7