N-[(2,6-difluoro-3-methoxyphenyl)methyl]-2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 454544
• Molecular Formular: C17H15F2N3O3
• Molecular Mass: 347.3161064
• Monoisotopic Mass: 347.1081478
• SMILES: c1(c(c(ccc1F)OC)F)CNC(=O)c1cc2nc([nH]c2cc1)CO
• Canonical SMILES: COc1ccc(c(c1F)CNC(=O)c1ccc2c(c1)nc([nH]2)CO)F
• InChI: InChI=1S/C17H15F2N3O3/c1-25-14-5-3-11(18)10(16(14)19)7-20-17(24)9-2-4-12-13(6-9)22-15(8-23)21-12/h2-6,23H,7-8H2,1H3,(H,20,24)(H,21,22)
• InChIKey: RQYLJJQPOUQWBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,6-difluoro-3-methoxyphenyl)methyl]-2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-[(2,6-difluoro-3-methoxyphenyl)methyl]-2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carboxamide
• Synonyms: N-(2,6-difluoro-3-methoxybenzyl)-2-(hydroxymethyl)-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 10.702622
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4799724
• LogD (pH = 7.4): 1.4915013
• Log P: 1.4918427
• Molar Refractivity: 86.5951 cm^3
• Polarizability: 33.290947 Å^3
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.48
• LOG S: -3.0
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 5