N-[2-(adamantan-1-yl)propan-2-yl]-3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase ID: 821693
• Molecular Formular: C22H30N4O3
• Molecular Mass: 398.4986
• Monoisotopic Mass: 398.23179084
• SMILES: c1(c2noc(c2)C)nnc(o1)CCC(=O)NC(C12CC3CC(C1)CC(C2)C3)(C)C
• Canonical SMILES: O=C(NC(C12CC3CC(C2)CC(C1)C3)(C)C)CCc1nnc(o1)c1noc(c1)C
• InChI: InChI=1S/C22H30N4O3/c1-13-6-17(26-29-13)20-25-24-19(28-20)5-4-18(27)23-21(2,3)22-10-14-7-15(11-22)9-16(8-14)12-22/h6,14-16H,4-5,7-12H2,1-3H3,(H,23,27)
• InChIKey: DTHXEXZRRPNJEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(adamantan-1-yl)propan-2-yl]-3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC Traditional name: N-[2-(adamantan-1-yl)propan-2-yl]-3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]propanamide
• Synonyms: N-[1-(1-adamantyl)-1-methylethyl]-3-[5-(5-methyl-3-isoxazolyl)-1,3,4-oxadiazol-2-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.998713
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4171147
• LogD (pH = 7.4): 2.417115
• Log P: 2.417115
• Molar Refractivity: 119.5993 cm^3
• Polarizability: 42.003693 Å^3
• Polar Surface Area: 94.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.88
• LOG S: -5.53
• Polar Surface Area: 94.05 Å^2
• Rotatable Bonds: 6