1-[5-(2-chloro-4-fluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-N,N-diethylpyrrolidin-3-amine

• ChemBase ID: 341050
• Molecular Formular: C19H23ClFN3O3
• Molecular Mass: 395.8556232
• Monoisotopic Mass: 395.14119751
• SMILES: c1(C(=O)N2CC(CC2)N(CC)CC)noc(c1)COc1c(cc(cc1)F)Cl
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1noc(c1)COc1ccc(cc1Cl)F)CC
• InChI: InChI=1S/C19H23ClFN3O3/c1-3-23(4-2)14-7-8-24(11-14)19(25)17-10-15(27-22-17)12-26-18-6-5-13(21)9-16(18)20/h5-6,9-10,14H,3-4,7-8,11-12H2,1-2H3
• InChIKey: OVONMBDLXDBAEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(2-chloro-4-fluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-N,N-diethylpyrrolidin-3-amine
• IUPAC Traditional name: 1-[5-(2-chloro-4-fluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-N,N-diethylpyrrolidin-3-amine
• Synonyms: 1-({5-[(2-chloro-4-fluorophenoxy)methyl]-3-isoxazolyl}carbonyl)-N,N-diethyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.40899673
• LogD (pH = 7.4): 0.98029566
• Log P: 2.9356458
• Molar Refractivity: 102.0572 cm^3
• Polarizability: 38.453613 Å^3
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.19
• LOG S: -3.62
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 4