2-cyclopropyl-N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 540890
• Molecular Formular: C23H24FN3O2
• Molecular Mass: 393.4539632
• Monoisotopic Mass: 393.18525524
• SMILES: c1(nc2c(o1)cc(C(=O)NCC(N1CCCC1)c1ccc(cc1)F)cc2)C1CC1
• Canonical SMILES: Fc1ccc(cc1)C(N1CCCC1)CNC(=O)c1ccc2c(c1)oc(n2)C1CC1
• InChI: InChI=1S/C23H24FN3O2/c24-18-8-5-15(6-9-18)20(27-11-1-2-12-27)14-25-22(28)17-7-10-19-21(13-17)29-23(26-19)16-3-4-16/h5-10,13,16,20H,1-4,11-12,14H2,(H,25,28)
• InChIKey: VBDADNWEWCTTBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-cyclopropyl-N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-cyclopropyl-N-[2-(4-fluorophenyl)-2-(1-pyrrolidinyl)ethyl]-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.435925
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5597705
• LogD (pH = 7.4): 3.2348392
• Log P: 3.6484268
• Molar Refractivity: 108.5974 cm^3
• Polarizability: 42.464115 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.12
• LOG S: -4.66
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6