N-[(2,3-difluorophenyl)methyl]-1-(2-ethoxyethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 854432
• Molecular Formular: C19H19F2N3O3
• Molecular Mass: 375.3692664
• Monoisotopic Mass: 375.13944792
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCc1c(c(F)ccc1)F)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NCc1cccc(c1F)F
• InChI: InChI=1S/C19H19F2N3O3/c1-2-27-9-8-24-16-7-6-12(10-15(16)23-19(24)26)18(25)22-11-13-4-3-5-14(20)17(13)21/h3-7,10H,2,8-9,11H2,1H3,(H,22,25)(H,23,26)
• InChIKey: GBZZOFGWRKFACZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,3-difluorophenyl)methyl]-1-(2-ethoxyethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-[(2,3-difluorophenyl)methyl]-1-(2-ethoxyethyl)-2-oxo-3H-1,3-benzodiazole-5-carboxamide
• Synonyms: N-(2,3-difluorobenzyl)-1-(2-ethoxyethyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 76.12 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 2
• Log P: 2.49
• LOG S: -4.13

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.734936
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5844345
• LogD (pH = 7.4): 2.5844326
• Log P: 2.5844345
• Molar Refractivity: 97.9233 cm^3
• Polarizability: 35.537544 Å^3
• Polar Surface Area: 70.67 Å^2