1-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-3-propoxypiperidine

• ChemBase ID: 579539
• Molecular Formular: C19H22F2N2O4
• Molecular Mass: 380.3857864
• Monoisotopic Mass: 380.15476363
• SMILES: c1(C(=O)N2CC(OCCC)CCC2)noc(c1)COc1c(F)cccc1F
• Canonical SMILES: CCCOC1CCCN(C1)C(=O)c1noc(c1)COc1c(F)cccc1F
• InChI: InChI=1S/C19H22F2N2O4/c1-2-9-25-13-5-4-8-23(11-13)19(24)17-10-14(27-22-17)12-26-18-15(20)6-3-7-16(18)21/h3,6-7,10,13H,2,4-5,8-9,11-12H2,1H3
• InChIKey: HTQWHYCQBTULKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-3-propoxypiperidine
• IUPAC Traditional name: 1-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-3-propoxypiperidine
• Synonyms: 1-({5-[(2,6-difluorophenoxy)methyl]-3-isoxazolyl}carbonyl)-3-propoxypiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0917602
• LogD (pH = 7.4): 3.0917602
• Log P: 3.0917602
• Molar Refractivity: 94.9132 cm^3
• Polarizability: 35.478054 Å^3
• Polar Surface Area: 64.8 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: 2.67
• LOG S: -4.85
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 5