2-(2-chloro-4-fluorophenoxymethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 859109
• Molecular Formular: C18H21ClFN3O3
• Molecular Mass: 381.8290432
• Monoisotopic Mass: 381.12554745
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)c1coc(n1)COc1ccc(cc1Cl)F
• InChI: InChI=1S/C18H21ClFN3O3/c1-2-23-7-3-4-13(23)9-21-18(24)15-10-26-17(22-15)11-25-16-6-5-12(20)8-14(16)19/h5-6,8,10,13H,2-4,7,9,11H2,1H3,(H,21,24)
• InChIKey: ILKOFAFPBHQIDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-4-fluorophenoxymethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-(2-chloro-4-fluorophenoxymethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-oxazole-4-carboxamide
• Synonyms: 2-[(2-chloro-4-fluorophenoxy)methyl]-N-[(1-ethyl-2-pyrrolidinyl)methyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.197806
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.08500094
• LogD (pH = 7.4): 1.6882
• Log P: 2.603036
• Molar Refractivity: 95.7734 cm^3
• Polarizability: 36.623817 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.71
• LOG S: -4.0
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 6