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

• ChemBase ID: 849399
• 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)CC
• Canonical SMILES: CCC(C12CC3CC(C2)CC(C1)C3)NC(=O)CCc1nnc(o1)c1noc(c1)C
• InChI: InChI=1S/C22H30N4O3/c1-3-18(22-10-14-7-15(11-22)9-16(8-14)12-22)23-19(27)4-5-20-24-25-21(28-20)17-6-13(2)29-26-17/h6,14-16,18H,3-5,7-12H2,1-2H3,(H,23,27)
• InChIKey: IEAABJYVWXHFOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.088397
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6590605
• LogD (pH = 7.4): 2.6590607
• Log P: 2.6590607
• Molar Refractivity: 119.4851 cm^3
• Polarizability: 42.003693 Å^3
• Polar Surface Area: 94.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.01
• LOG S: -5.34
• Polar Surface Area: 94.05 Å^2
• Rotatable Bonds: 6