2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)acetamide

• ChemBase ID: 351580
• Molecular Formular: C13H15N7O2
• Molecular Mass: 301.3039
• Monoisotopic Mass: 301.12872276
• SMILES: n1nc([nH]n1)CNC(=O)COCc1nc2c([nH]1)cc(cc2)C
• Canonical SMILES: O=C(NCc1nnn[nH]1)COCc1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C13H15N7O2/c1-8-2-3-9-10(4-8)16-12(15-9)6-22-7-13(21)14-5-11-17-19-20-18-11/h2-4H,5-7H2,1H3,(H,14,21)(H,15,16)(H,17,18,19,20)
• InChIKey: SSZYSBOKBHRKNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.058518
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.6420984
• LogD (pH = 7.4): -1.9345133
• Log P: -1.4730127
• Molar Refractivity: 79.9075 cm^3
• Polarizability: 30.366695 Å^3
• Polar Surface Area: 121.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.44
• LOG S: -1.77
• Polar Surface Area: 121.47 Å^2
• Rotatable Bonds: 6