N-[2-(4-fluorophenyl)ethyl]-2-oxo-1-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 676257
• Molecular Formular: C22H24FN3O3
• Molecular Mass: 397.4426632
• Monoisotopic Mass: 397.18016986
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCCc1ccc(F)cc1)cc2)[C@H]1CC[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)n1c(=O)[nH]c2c1ccc(c2)C(=O)NCCc1ccc(cc1)F
• InChI: InChI=1S/C22H24FN3O3/c23-16-4-1-14(2-5-16)11-12-24-21(28)15-3-10-20-19(13-15)25-22(29)26(20)17-6-8-18(27)9-7-17/h1-5,10,13,17-18,27H,6-9,11-12H2,(H,24,28)(H,25,29)/t17-,18-
• InChIKey: LGICHEAYSJHZJE-IYARVYRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-fluorophenyl)ethyl]-2-oxo-1-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-[2-(4-fluorophenyl)ethyl]-2-oxo-1-[(1r,4r)-4-hydroxycyclohexyl]-3H-1,3-benzodiazole-5-carboxamide
• Synonyms: N-[2-(4-fluorophenyl)ethyl]-1-(trans-4-hydroxycyclohexyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.730583
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.8331132
• LogD (pH = 7.4): 2.8331115
• Log P: 2.8331134
• Molar Refractivity: 109.3535 cm^3
• Polarizability: 40.504333 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.27
• LOG S: -4.98
• Polar Surface Area: 87.12 Å^2
• Rotatable Bonds: 5