N-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide

• ChemBase ID: 472728
• Molecular Formular: C15H16N6O2
• Molecular Mass: 312.32654
• Monoisotopic Mass: 312.13347378
• SMILES: c1(c(onc1C)C)CNC(=O)c1ccc(Cn2nnnc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1cnnn1)NCc1c(C)noc1C
• InChI: InChI=1S/C15H16N6O2/c1-10-14(11(2)23-18-10)7-16-15(22)13-5-3-12(4-6-13)8-21-9-17-19-20-21/h3-6,9H,7-8H2,1-2H3,(H,16,22)
• InChIKey: TZJWNJXBTHPIBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide
• IUPAC Traditional name: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-(1,2,3,4-tetrazol-1-ylmethyl)benzamide
• Synonyms: N-[(3,5-dimethylisoxazol-4-yl)methyl]-4-(1H-tetrazol-1-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.798443
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5714083
• LogD (pH = 7.4): 0.57145065
• Log P: 0.5714512
• Molar Refractivity: 97.9181 cm^3
• Polarizability: 30.598671 Å^3
• Polar Surface Area: 98.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.87
• LOG S: -2.22
• Polar Surface Area: 98.73 Å^2
• Rotatable Bonds: 5