N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-2-hydroxy-N-methylbenzamide

• ChemBase ID: 550549
• Molecular Formular: C17H16ClN3O2
• Molecular Mass: 329.78084
• Monoisotopic Mass: 329.09310445
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CCN(C(=O)c1c(O)cccc1)C
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CCN(C(=O)c1ccccc1O)C
• InChI: InChI=1S/C17H16ClN3O2/c1-21(17(23)12-4-2-3-5-15(12)22)9-8-16-19-13-7-6-11(18)10-14(13)20-16/h2-7,10,22H,8-9H2,1H3,(H,19,20)
• InChIKey: RQWDWODIBRQCBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-2-hydroxy-N-methylbenzamide
• IUPAC Traditional name: N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-2-hydroxy-N-methylbenzamide
• Synonyms: N-[2-(5-chloro-1H-benzimidazol-2-yl)ethyl]-2-hydroxy-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.178867
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3896348
• LogD (pH = 7.4): 3.4739206
• Log P: 3.542628
• Molar Refractivity: 89.265 cm^3
• Polarizability: 35.065372 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.52
• LOG S: -3.18
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4