1-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one

• ChemBase ID: 781077
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: n1c(noc1CCC(=O)N1C(c2noc(c2)C)CCCC1)c1ccccc1
• Canonical SMILES: O=C(N1CCCCC1c1noc(c1)C)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H22N4O3/c1-14-13-16(22-26-14)17-9-5-6-12-24(17)19(25)11-10-18-21-20(23-27-18)15-7-3-2-4-8-15/h2-4,7-8,13,17H,5-6,9-12H2,1H3
• InChIKey: SGGANHXIPRTSBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• IUPAC Traditional name: 1-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• Synonyms: 2-(5-methyl-3-isoxazolyl)-1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.306183
• LogD (pH = 7.4): 3.3061843
• Log P: 3.3061843
• Molar Refractivity: 111.6042 cm^3
• Polarizability: 38.282673 Å^3
• Polar Surface Area: 85.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.99
• LOG S: -4.42
• Polar Surface Area: 85.26 Å^2
• Rotatable Bonds: 5