N-{2-methyl-4-[2-(1H-1,2,3,4-tetrazol-1-yl)acetamido]phenyl}pentanamide

• ChemBase ID: 600457
• Molecular Formular: C15H20N6O2
• Molecular Mass: 316.3583
• Monoisotopic Mass: 316.16477391
• SMILES: n1nn(cn1)CC(=O)Nc1cc(c(NC(=O)CCCC)cc1)C
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1C)NC(=O)Cn1cnnn1
• InChI: InChI=1S/C15H20N6O2/c1-3-4-5-14(22)18-13-7-6-12(8-11(13)2)17-15(23)9-21-10-16-19-20-21/h6-8,10H,3-5,9H2,1-2H3,(H,17,23)(H,18,22)
• InChIKey: MMVFMAKGEFGUDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-methyl-4-[2-(1H-1,2,3,4-tetrazol-1-yl)acetamido]phenyl}pentanamide
• IUPAC Traditional name: N-{2-methyl-4-[2-(1,2,3,4-tetrazol-1-yl)acetamido]phenyl}pentanamide
• Synonyms: N-{2-methyl-4-[(1H-tetrazol-1-ylacetyl)amino]phenyl}pentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.357613
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6058017
• LogD (pH = 7.4): 1.6058013
• Log P: 1.6058018
• Molar Refractivity: 101.6296 cm^3
• Polarizability: 32.08435 Å^3
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.13
• LOG S: -2.47
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 7