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

• ChemBase ID: 857163
• Molecular Formular: C14H19N3O3
• Molecular Mass: 277.31896
• Monoisotopic Mass: 277.14264148
• SMILES: n1c([nH]c2c1ccc(c2)C)COCC(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)COCc1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C14H19N3O3/c1-10-3-4-11-12(7-10)17-13(16-11)8-20-9-14(19)15-5-2-6-18/h3-4,7,18H,2,5-6,8-9H2,1H3,(H,15,19)(H,16,17)
• InChIKey: JBIRLBFLEJPZCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 3
• Log P: 0.85
• LOG S: -1.95

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 11.399636
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.12441331
• LogD (pH = 7.4): -0.015199775
• Log P: -0.013556936
• Molar Refractivity: 74.865 cm^3
• Polarizability: 29.973286 Å^3
• Polar Surface Area: 87.24 Å^2