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

• ChemBase ID: 785936
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: c1(n(c2c(n1)cccc2)c1ccc(C(NC(=O)C)C)cc1)CCCO
• Canonical SMILES: OCCCc1nc2c(n1c1ccc(cc1)C(NC(=O)C)C)cccc2
• InChI: InChI=1S/C20H23N3O2/c1-14(21-15(2)25)16-9-11-17(12-10-16)23-19-7-4-3-6-18(19)22-20(23)8-5-13-24/h3-4,6-7,9-12,14,24H,5,8,13H2,1-2H3,(H,21,25)
• InChIKey: OZAFLIROLOPNSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.487636
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9578145
• LogD (pH = 7.4): 2.3259468
• Log P: 2.3338192
• Molar Refractivity: 107.8954 cm^3
• Polarizability: 39.58389 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.93
• LOG S: -3.31
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 6