N-(2,2-dimethyloxan-4-yl)-2-(propan-2-yl)-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 666526
• Molecular Formular: C18H24N2O3
• Molecular Mass: 316.39476
• Monoisotopic Mass: 316.17869264
• SMILES: n1c(oc2c1cc(C(=O)NC1CC(OCC1)(C)C)cc2)C(C)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)C(C)C)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C18H24N2O3/c1-11(2)17-20-14-9-12(5-6-15(14)23-17)16(21)19-13-7-8-22-18(3,4)10-13/h5-6,9,11,13H,7-8,10H2,1-4H3,(H,19,21)
• InChIKey: WBQLMCHNNWNNKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-dimethyloxan-4-yl)-2-(propan-2-yl)-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: N-(2,2-dimethyloxan-4-yl)-2-isopropyl-1,3-benzoxazole-5-carboxamide
• Synonyms: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-2-isopropyl-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.593747
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.419105
• LogD (pH = 7.4): 2.4191065
• Log P: 2.4191065
• Molar Refractivity: 87.8728 cm^3
• Polarizability: 34.9576 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.56
• LOG S: -4.93
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 2