N-[(3-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 537366
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: n1(c2cc(C(=O)N(Cc3cc(ccc3)C)CC3OCCC3)ccc2)cnnc1
• Canonical SMILES: Cc1cccc(c1)CN(C(=O)c1cccc(c1)n1cnnc1)CC1CCCO1
• InChI: InChI=1S/C22H24N4O2/c1-17-5-2-6-18(11-17)13-25(14-21-9-4-10-28-21)22(27)19-7-3-8-20(12-19)26-15-23-24-16-26/h2-3,5-8,11-12,15-16,21H,4,9-10,13-14H2,1H3
• InChIKey: LYTGHRFRBAODCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC Traditional name: N-[(3-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-3-(1,2,4-triazol-4-yl)benzamide
• Synonyms: N-(3-methylbenzyl)-N-(tetrahydrofuran-2-ylmethyl)-3-(4H-1,2,4-triazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7302988
• LogD (pH = 7.4): 2.730433
• Log P: 2.7304347
• Molar Refractivity: 121.0029 cm^3
• Polarizability: 41.733856 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.84
• LOG S: -3.52
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 6