5-(5-{1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazol-4-yl}-1,2,4-oxadiazol-3-yl)-1H-1,3-benzodiazole

• ChemBase ID: 630473
• Molecular Formular: C20H15N7O
• Molecular Mass: 369.3794
• Monoisotopic Mass: 369.13380814
• SMILES: n1c(c2nnn(c2)C/C=C/c2ccccc2)onc1c1cc2nc[nH]c2cc1
• Canonical SMILES: c1ccc(cc1)/C=C/Cn1nnc(c1)c1onc(n1)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C20H15N7O/c1-2-5-14(6-3-1)7-4-10-27-12-18(24-26-27)20-23-19(25-28-20)15-8-9-16-17(11-15)22-13-21-16/h1-9,11-13H,10H2,(H,21,22)/b7-4+
• InChIKey: ZSJLMJFFUNLIJN-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-{1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazol-4-yl}-1,2,4-oxadiazol-3-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-(5-{1-[(2E)-3-phenylprop-2-en-1-yl]-1,2,3-triazol-4-yl}-1,2,4-oxadiazol-3-yl)-1H-1,3-benzodiazole
• Synonyms: 5-(5-{1-[(2E)-3-phenyl-2-propen-1-yl]-1H-1,2,3-triazol-4-yl}-1,2,4-oxadiazol-3-yl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.502999
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9021783
• LogD (pH = 7.4): 4.151954
• Log P: 4.1567016
• Molar Refractivity: 137.9169 cm^3
• Polarizability: 41.237537 Å^3
• Polar Surface Area: 98.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.09
• LOG S: -4.53
• Polar Surface Area: 98.31 Å^2
• Rotatable Bonds: 5