N-(adamantan-1-yl)-2-(3-methoxyphenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase ID: 640947
• Molecular Formular: C22H26N2O4
• Molecular Mass: 382.45284
• Monoisotopic Mass: 382.18925732
• SMILES: c1(nc(oc1)COc1cc(OC)ccc1)C(=O)NC12CC3CC(C1)CC(C2)C3
• Canonical SMILES: COc1cccc(c1)OCc1occ(n1)C(=O)NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C22H26N2O4/c1-26-17-3-2-4-18(8-17)27-13-20-23-19(12-28-20)21(25)24-22-9-14-5-15(10-22)7-16(6-14)11-22/h2-4,8,12,14-16H,5-7,9-11,13H2,1H3,(H,24,25)
• InChIKey: DAQASYNEMLGYGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(adamantan-1-yl)-2-(3-methoxyphenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: N-(adamantan-1-yl)-2-(3-methoxyphenoxymethyl)-1,3-oxazole-4-carboxamide
• Synonyms: N-1-adamantyl-2-[(3-methoxyphenoxy)methyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.460574
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9490073
• LogD (pH = 7.4): 2.949004
• Log P: 2.9490073
• Molar Refractivity: 102.8533 cm^3
• Polarizability: 40.030266 Å^3
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.07
• LOG S: -4.66
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 5