3-methoxy-N-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]propanamide

• ChemBase ID: 651400
• Molecular Formular: C13H17N3O2
• Molecular Mass: 247.29298
• Monoisotopic Mass: 247.1320768
• SMILES: n1c([nH]c2c1ccc(c2)CNC(=O)CCOC)C
• Canonical SMILES: COCCC(=O)NCc1ccc2c(c1)[nH]c(n2)C
• InChI: InChI=1S/C13H17N3O2/c1-9-15-11-4-3-10(7-12(11)16-9)8-14-13(17)5-6-18-2/h3-4,7H,5-6,8H2,1-2H3,(H,14,17)(H,15,16)
• InChIKey: IQKXAZBHMBMGSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.610216
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.38861856
• LogD (pH = 7.4): 0.35750335
• Log P: 0.39007497
• Molar Refractivity: 68.4792 cm^3
• Polarizability: 27.506975 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.11
• LOG S: -2.41
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 5