5-(2-chloro-4-fluorophenoxymethyl)-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 458102
• Molecular Formular: C19H23ClFN3O3
• Molecular Mass: 395.8556232
• Monoisotopic Mass: 395.14119751
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)Cl)C(=O)N(CC1N(C)CCCC1)C
• Canonical SMILES: CN1CCCCC1CN(C(=O)c1noc(c1)COc1ccc(cc1Cl)F)C
• InChI: InChI=1S/C19H23ClFN3O3/c1-23-8-4-3-5-14(23)11-24(2)19(25)17-10-15(27-22-17)12-26-18-7-6-13(21)9-16(18)20/h6-7,9-10,14H,3-5,8,11-12H2,1-2H3
• InChIKey: ZKYKDRYJZPDQMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chloro-4-fluorophenoxymethyl)-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(2-chloro-4-fluorophenoxymethyl)-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(2-chloro-4-fluorophenoxy)methyl]-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6574234
• LogD (pH = 7.4): 2.4272559
• Log P: 3.1839614
• Molar Refractivity: 101.8056 cm^3
• Polarizability: 38.45362 Å^3
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.1
• LOG S: -3.02
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 6