N-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 330358
• Molecular Formular: C21H20N6O2
• Molecular Mass: 388.4225
• Monoisotopic Mass: 388.16477391
• SMILES: c1(nnn(c1)C/C=C/c1ccccc1)C(=O)NCc1nc2c([nH]1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CNC(=O)c1nnn(c1)C/C=C/c1ccccc1
• InChI: InChI=1S/C21H20N6O2/c1-29-16-9-10-17-18(12-16)24-20(23-17)13-22-21(28)19-14-27(26-25-19)11-5-8-15-6-3-2-4-7-15/h2-10,12,14H,11,13H2,1H3,(H,22,28)(H,23,24)/b8-5+
• InChIKey: JDRORTJQTXXVEQ-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[(5-methoxy-3H-1,3-benzodiazol-2-yl)methyl]-1-[(2E)-3-phenylprop-2-en-1-yl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-[(2E)-3-phenyl-2-propen-1-yl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.209516
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5252128
• LogD (pH = 7.4): 2.7373602
• Log P: 2.741012
• Molar Refractivity: 121.166 cm^3
• Polarizability: 42.317158 Å^3
• Polar Surface Area: 97.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.79
• LOG S: -5.57
• Polar Surface Area: 97.72 Å^2
• Rotatable Bonds: 6