N-{4-[2-(3-hydroxypropyl)-1H-1,3-benzodiazol-1-yl]-2-methoxyphenyl}acetamide

• ChemBase ID: 650656
• Molecular Formular: C19H21N3O3
• Molecular Mass: 339.38834
• Monoisotopic Mass: 339.15829155
• SMILES: n1(c(nc2c1cccc2)CCCO)c1cc(c(NC(=O)C)cc1)OC
• Canonical SMILES: OCCCc1nc2c(n1c1ccc(c(c1)OC)NC(=O)C)cccc2
• InChI: InChI=1S/C19H21N3O3/c1-13(24)20-16-10-9-14(12-18(16)25-2)22-17-7-4-3-6-15(17)21-19(22)8-5-11-23/h3-4,6-7,9-10,12,23H,5,8,11H2,1-2H3,(H,20,24)
• InChIKey: SHULNTOUOPOSLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[2-(3-hydroxypropyl)-1H-1,3-benzodiazol-1-yl]-2-methoxyphenyl}acetamide
• IUPAC Traditional name: N-{4-[2-(3-hydroxypropyl)-1,3-benzodiazol-1-yl]-2-methoxyphenyl}acetamide
• Synonyms: N-{4-[2-(3-hydroxypropyl)-1H-benzimidazol-1-yl]-2-methoxyphenyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.346591
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6770267
• LogD (pH = 7.4): 2.0448074
• Log P: 2.0526683
• Molar Refractivity: 106.8856 cm^3
• Polarizability: 38.383938 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.51
• LOG S: -2.96
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 6