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

• ChemBase ID: 619376
• Molecular Formular: C19H22F2N2O4
• Molecular Mass: 380.3857864
• Monoisotopic Mass: 380.15476363
• SMILES: c1(C(=O)N2C(CCOC)CCCC2)noc(c1)COc1c(F)cccc1F
• Canonical SMILES: COCCC1CCCCN1C(=O)c1noc(c1)COc1c(F)cccc1F
• InChI: InChI=1S/C19H22F2N2O4/c1-25-10-8-13-5-2-3-9-23(13)19(24)17-11-14(27-22-17)12-26-18-15(20)6-4-7-16(18)21/h4,6-7,11,13H,2-3,5,8-10,12H2,1H3
• InChIKey: JESZIAOYHUOTRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7169583
• LogD (pH = 7.4): 2.7169583
• Log P: 2.7169583
• Molar Refractivity: 95.107 cm^3
• Polarizability: 35.47805 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: 2.39
• LOG S: -4.1
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 6