N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propanamide

• ChemBase ID: 331935
• Molecular Formular: C14H16FN7O
• Molecular Mass: 317.3215432
• Monoisotopic Mass: 317.14003639
• SMILES: n1nn(c(n1)C)CCC(=O)N(Cc1nc2c([nH]1)cc(cc2)F)C
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CN(C(=O)CCn1nnnc1C)C
• InChI: InChI=1S/C14H16FN7O/c1-9-18-19-20-22(9)6-5-14(23)21(2)8-13-16-11-4-3-10(15)7-12(11)17-13/h3-4,7H,5-6,8H2,1-2H3,(H,16,17)
• InChIKey: NKMDUYSGFXXGTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propanamide
• IUPAC Traditional name: N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N-methyl-3-(5-methyl-1,2,3,4-tetrazol-1-yl)propanamide
• Synonyms: N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methyl-3-(5-methyl-1H-tetrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.069269
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.09200951
• LogD (pH = 7.4): 0.055418454
• Log P: 0.057781685
• Molar Refractivity: 93.4414 cm^3
• Polarizability: 31.199566 Å^3
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.07
• LOG S: -2.88
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 5