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

• ChemBase ID: 643831
• Molecular Formular: C18H18ClN3O2
• Molecular Mass: 343.80742
• Monoisotopic Mass: 343.10875451
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CCNC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)NCCc1nc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C18H18ClN3O2/c1-24-17(12-5-3-2-4-6-12)18(23)20-10-9-16-21-14-8-7-13(19)11-15(14)22-16/h2-8,11,17H,9-10H2,1H3,(H,20,23)(H,21,22)
• InChIKey: GRFOGLQXYNZJRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.703631
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7285016
• LogD (pH = 7.4): 2.878307
• Log P: 2.8806508
• Molar Refractivity: 92.5282 cm^3
• Polarizability: 37.204075 Å^3
• Polar Surface Area: 67.01 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: 2.93
• LOG S: -4.21
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 6