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

• ChemBase ID: 638543
• Molecular Formular: C13H18N4O2
• Molecular Mass: 262.30762
• Monoisotopic Mass: 262.14297584
• SMILES: n1c([nH]c2c1ccc(c2)C)COCC(=O)NCCN
• Canonical SMILES: NCCNC(=O)COCc1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C13H18N4O2/c1-9-2-3-10-11(6-9)17-12(16-10)7-19-8-13(18)15-5-4-14/h2-3,6H,4-5,7-8,14H2,1H3,(H,15,18)(H,16,17)
• InChIKey: NCGSTDMAVGIFSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.402188
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.2330518
• LogD (pH = 7.4): -1.930113
• Log P: -0.18039848
• Molar Refractivity: 71.6571 cm^3
• Polarizability: 29.035986 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: 0.55
• LOG S: -1.58
• Polar Surface Area: 93.03 Å^2
• Rotatable Bonds: 6