N-{2-[(4-chlorophenyl)methoxy]ethyl}-2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 732199
• Molecular Formular: C18H18ClN3O3
• Molecular Mass: 359.80682
• Monoisotopic Mass: 359.10366913
• SMILES: n1c([nH]c2c1cc(C(=O)NCCOCc1ccc(Cl)cc1)cc2)CO
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)C(=O)NCCOCc1ccc(cc1)Cl
• InChI: InChI=1S/C18H18ClN3O3/c19-14-4-1-12(2-5-14)11-25-8-7-20-18(24)13-3-6-15-16(9-13)22-17(10-23)21-15/h1-6,9,23H,7-8,10-11H2,(H,20,24)(H,21,22)
• InChIKey: NODCANVADHQENZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(4-chlorophenyl)methoxy]ethyl}-2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-{2-[(4-chlorophenyl)methoxy]ethyl}-2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carboxamide
• Synonyms: N-{2-[(4-chlorobenzyl)oxy]ethyl}-2-(hydroxymethyl)-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.704103
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.9092536
• LogD (pH = 7.4): 1.9208379
• Log P: 1.9211793
• Molar Refractivity: 95.5474 cm^3
• Polarizability: 37.612114 Å^3
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.05
• LOG S: -3.57
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 7