N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase ID: 637762
• Molecular Formular: C17H18N6O2
• Molecular Mass: 338.36382
• Monoisotopic Mass: 338.14912385
• SMILES: C(=O)(N(C(c1ncccc1)COC)C)c1c(c2nnn[nH]2)cccc1
• Canonical SMILES: COCC(N(C(=O)c1ccccc1c1[nH]nnn1)C)c1ccccn1
• InChI: InChI=1S/C17H18N6O2/c1-23(15(11-25-2)14-9-5-6-10-18-14)17(24)13-8-4-3-7-12(13)16-19-21-22-20-16/h3-10,15H,11H2,1-2H3,(H,19,20,21,22)
• InChIKey: BBOZPTRPSIJGNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC Traditional name: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• Synonyms: N-(2-methoxy-1-pyridin-2-ylethyl)-N-methyl-2-(1H-tetrazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1837964
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.11309043
• LogD (pH = 7.4): -0.2974521
• Log P: 0.87877035
• Molar Refractivity: 105.0143 cm^3
• Polarizability: 35.266422 Å^3
• Polar Surface Area: 96.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.28
• LOG S: -1.44
• Polar Surface Area: 96.89 Å^2
• Rotatable Bonds: 6