N-[3-(3-ethylphenoxy)propyl]-N-methyl-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase ID: 551952
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: n1nc2c([nH]1)ccc(C(=O)N(CCCOc1cc(ccc1)CC)C)c2
• Canonical SMILES: CCc1cccc(c1)OCCCN(C(=O)c1ccc2c(c1)nn[nH]2)C
• InChI: InChI=1S/C19H22N4O2/c1-3-14-6-4-7-16(12-14)25-11-5-10-23(2)19(24)15-8-9-17-18(13-15)21-22-20-17/h4,6-9,12-13H,3,5,10-11H2,1-2H3,(H,20,21,22)
• InChIKey: SLBKZBUWICGDTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3-ethylphenoxy)propyl]-N-methyl-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC Traditional name: N-[3-(3-ethylphenoxy)propyl]-N-methyl-1H-1,2,3-benzotriazole-5-carboxamide
• Synonyms: N-[3-(3-ethylphenoxy)propyl]-N-methyl-1H-1,2,3-benzotriazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.208836
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2604454
• LogD (pH = 7.4): 3.200226
• Log P: 3.261274
• Molar Refractivity: 97.9897 cm^3
• Polarizability: 37.848057 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.65
• LOG S: -4.79
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 7