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

• ChemBase ID: 540005
• Molecular Formular: C22H29N3O2S
• Molecular Mass: 399.54956
• Monoisotopic Mass: 399.19804818
• SMILES: C12(C(NC(=O)CCc3oc(nn3)c3cscc3)(C)C)CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C(NC(C12CC3CC(C2)CC(C1)C3)(C)C)CCc1nnc(o1)c1cscc1
• InChI: InChI=1S/C22H29N3O2S/c1-21(2,22-10-14-7-15(11-22)9-16(8-14)12-22)23-18(26)3-4-19-24-25-20(27-19)17-5-6-28-13-17/h5-6,13-16H,3-4,7-12H2,1-2H3,(H,23,26)
• InChIKey: QWEYBNOKCUWCHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.232913
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2475998
• LogD (pH = 7.4): 3.2475998
• Log P: 3.2476
• Molar Refractivity: 120.4854 cm^3
• Polarizability: 42.883484 Å^3
• Polar Surface Area: 68.02 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: 3.12
• LOG S: -6.16
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 6