N-[2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(1H-1,2,3,4-tetrazol-1-yl)acetamide

• ChemBase ID: 545301
• Molecular Formular: C18H16N6O2
• Molecular Mass: 348.35864
• Monoisotopic Mass: 348.13347378
• SMILES: n1c(oc2c1cc(cc2)C)c1cc(c(NC(=O)Cn2nnnc2)cc1)C
• Canonical SMILES: Cc1ccc2c(c1)nc(o2)c1ccc(c(c1)C)NC(=O)Cn1cnnn1
• InChI: InChI=1S/C18H16N6O2/c1-11-3-6-16-15(7-11)21-18(26-16)13-4-5-14(12(2)8-13)20-17(25)9-24-10-19-22-23-24/h3-8,10H,9H2,1-2H3,(H,20,25)
• InChIKey: JJHPFUDZDAHNOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC Traditional name: N-[2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(1,2,3,4-tetrazol-1-yl)acetamide
• Synonyms: N-[2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(1H-tetrazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.847512
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6632242
• LogD (pH = 7.4): 2.663228
• Log P: 2.6632295
• Molar Refractivity: 119.7456 cm^3
• Polarizability: 37.164097 Å^3
• Polar Surface Area: 98.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.56
• LOG S: -3.93
• Polar Surface Area: 98.73 Å^2
• Rotatable Bonds: 4