N-cyclopropyl-N-[(4-ethoxyphenyl)methyl]-6-fluoro-1H-1,3-benzodiazole-2-carboxamide

• ChemBase ID: 334123
• Molecular Formular: C20H20FN3O2
• Molecular Mass: 353.3901032
• Monoisotopic Mass: 353.15395512
• SMILES: c1(nc2c([nH]1)cc(cc2)F)C(=O)N(C1CC1)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN(C(=O)c1nc2c([nH]1)cc(cc2)F)C1CC1
• InChI: InChI=1S/C20H20FN3O2/c1-2-26-16-8-3-13(4-9-16)12-24(15-6-7-15)20(25)19-22-17-10-5-14(21)11-18(17)23-19/h3-5,8-11,15H,2,6-7,12H2,1H3,(H,22,23)
• InChIKey: MIXGKQVUNTXTTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-N-[(4-ethoxyphenyl)methyl]-6-fluoro-1H-1,3-benzodiazole-2-carboxamide
• IUPAC Traditional name: N-cyclopropyl-N-[(4-ethoxyphenyl)methyl]-5-fluoro-3H-1,3-benzodiazole-2-carboxamide
• Synonyms: N-cyclopropyl-N-(4-ethoxybenzyl)-6-fluoro-1H-benzimidazole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.381264
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4662
• LogD (pH = 7.4): 3.429306
• Log P: 3.4669175
• Molar Refractivity: 96.5695 cm^3
• Polarizability: 37.728806 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.62
• LOG S: -4.87
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 6