N-ethyl-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}benzamide

• ChemBase ID: 313705
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: n1(nnnc1C)c1cc(C(=O)N(Cc2c(OCC=C)cccc2)CC)ccc1
• Canonical SMILES: C=CCOc1ccccc1CN(C(=O)c1cccc(c1)n1nnnc1C)CC
• InChI: InChI=1S/C21H23N5O2/c1-4-13-28-20-12-7-6-9-18(20)15-25(5-2)21(27)17-10-8-11-19(14-17)26-16(3)22-23-24-26/h4,6-12,14H,1,5,13,15H2,2-3H3
• InChIKey: IKYDCDVXNCMXFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}benzamide
• IUPAC Traditional name: N-ethyl-3-(5-methyl-1,2,3,4-tetrazol-1-yl)-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}benzamide
• Synonyms: N-[2-(allyloxy)benzyl]-N-ethyl-3-(5-methyl-1H-tetrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0865865
• LogD (pH = 7.4): 3.086587
• Log P: 3.086587
• Molar Refractivity: 111.2925 cm^3
• Polarizability: 41.326023 Å^3
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.3
• LOG S: -4.77
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 8