N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-(propan-2-yl)-1,2-oxazole-5-carboxamide

• ChemBase ID: 685299
• Molecular Formular: C22H30N2O3
• Molecular Mass: 370.4852
• Monoisotopic Mass: 370.22564283
• SMILES: c1(cc(no1)C(C)C)C(=O)NCCC1(CC(OCC1)(C)C)c1ccccc1
• Canonical SMILES: O=C(c1onc(c1)C(C)C)NCCC1(CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C22H30N2O3/c1-16(2)18-14-19(27-24-18)20(25)23-12-10-22(17-8-6-5-7-9-17)11-13-26-21(3,4)15-22/h5-9,14,16H,10-13,15H2,1-4H3,(H,23,25)
• InChIKey: AWBZHOOSKBPFMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-(propan-2-yl)-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-isopropyl-1,2-oxazole-5-carboxamide
• Synonyms: N-[2-(2,2-dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)ethyl]-3-isopropyl-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.452076
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6264045
• LogD (pH = 7.4): 3.6263714
• Log P: 3.6264055
• Molar Refractivity: 106.7441 cm^3
• Polarizability: 40.728226 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.21
• LOG S: -4.64
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 6