ethyl 2-{1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-2-yl}acetate

• ChemBase ID: 403014
• Molecular Formular: C16H24N2O4
• Molecular Mass: 308.37276
• Monoisotopic Mass: 308.17360726
• SMILES: c1(CC(=O)N2C(CC(=O)OCC)CCCC2)c(onc1C)C
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C16H24N2O4/c1-4-21-16(20)9-13-7-5-6-8-18(13)15(19)10-14-11(2)17-22-12(14)3/h13H,4-10H2,1-3H3
• InChIKey: NMIABSYECONTRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-2-yl}acetate
• IUPAC Traditional name: ethyl 2-{1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-2-yl}acetate
• Synonyms: ethyl {1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-2-piperidinyl}acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0746641
• LogD (pH = 7.4): 1.0747112
• Log P: 1.0747118
• Molar Refractivity: 82.2783 cm^3
• Polarizability: 31.397463 Å^3
• Polar Surface Area: 72.64 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: 1.61
• LOG S: -2.82
• Polar Surface Area: 72.64 Å^2
• Rotatable Bonds: 6