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

• ChemBase ID: 346009
• Molecular Formular: C14H20N4O2
• Molecular Mass: 276.3342
• Monoisotopic Mass: 276.1586259
• SMILES: n1c([nH]c2c1ccc(c2)C)COCC(=O)NC[C@@H](N)C
• Canonical SMILES: C[C@@H](CNC(=O)COCc1nc2c([nH]1)cc(cc2)C)N
• InChI: InChI=1S/C14H20N4O2/c1-9-3-4-11-12(5-9)18-13(17-11)7-20-8-14(19)16-6-10(2)15/h3-5,10H,6-8,15H2,1-2H3,(H,16,19)(H,17,18)/t10-/m0/s1
• InChIKey: GQTMCHVBTAOUPI-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.403966
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.8518143
• LogD (pH = 7.4): -1.7259579
• Log P: 0.23617655
• Molar Refractivity: 76.0759 cm^3
• Polarizability: 30.878265 Å^3
• Polar Surface Area: 93.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.9
• LOG S: -1.98
• Polar Surface Area: 93.03 Å^2
• Rotatable Bonds: 6