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

• ChemBase ID: 394512
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: n1(c(nc2c1cccc2)CCCO)c1cc(c(NC(=O)C)cc1)CC
• Canonical SMILES: OCCCc1nc2c(n1c1ccc(c(c1)CC)NC(=O)C)cccc2
• InChI: InChI=1S/C20H23N3O2/c1-3-15-13-16(10-11-17(15)21-14(2)25)23-19-8-5-4-7-18(19)22-20(23)9-6-12-24/h4-5,7-8,10-11,13,24H,3,6,9,12H2,1-2H3,(H,21,25)
• InChIKey: QMJYUAALBBMEHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.685797
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7923682
• LogD (pH = 7.4): 3.1604586
• Log P: 3.1683295
• Molar Refractivity: 110.0646 cm^3
• Polarizability: 39.49453 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: 2.26
• LOG S: -3.59
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 6