N-[(2-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase ID: 638277
• Molecular Formular: C18H18N4O2
• Molecular Mass: 322.36112
• Monoisotopic Mass: 322.14297584
• SMILES: n1nc2c([nH]1)ccc(C(=O)N(Cc1c(OC)cccc1)CC=C)c2
• Canonical SMILES: C=CCN(C(=O)c1ccc2c(c1)nn[nH]2)Cc1ccccc1OC
• InChI: InChI=1S/C18H18N4O2/c1-3-10-22(12-14-6-4-5-7-17(14)24-2)18(23)13-8-9-15-16(11-13)20-21-19-15/h3-9,11H,1,10,12H2,2H3,(H,19,20,21)
• InChIKey: WRYORTCNRQQLNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC Traditional name: N-[(2-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)-1H-1,2,3-benzotriazole-5-carboxamide
• Synonyms: N-allyl-N-(2-methoxybenzyl)-1H-1,2,3-benzotriazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.203028
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8964865
• LogD (pH = 7.4): 2.835515
• Log P: 2.8973262
• Molar Refractivity: 93.1684 cm^3
• Polarizability: 35.83918 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.92
• LOG S: -4.05
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6