N-(but-2-yn-1-yl)-3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-N-(furan-2-ylmethyl)propanamide

• ChemBase ID: 727561
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: n1nc(oc1CCC1CCCCC1)CCC(=O)N(Cc1occc1)CC#CC
• Canonical SMILES: CC#CCN(C(=O)CCc1nnc(o1)CCC1CCCCC1)Cc1ccco1
• InChI: InChI=1S/C22H29N3O3/c1-2-3-15-25(17-19-10-7-16-27-19)22(26)14-13-21-24-23-20(28-21)12-11-18-8-5-4-6-9-18/h7,10,16,18H,4-6,8-9,11-15,17H2,1H3
• InChIKey: WEZIPSCSTNIRQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(but-2-yn-1-yl)-3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-N-(furan-2-ylmethyl)propanamide
• IUPAC Traditional name: N-(but-2-yn-1-yl)-3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-N-(furan-2-ylmethyl)propanamide
• Synonyms: N-2-butyn-1-yl-3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-N-(2-furylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2619925
• LogD (pH = 7.4): 3.2619925
• Log P: 3.2619925
• Molar Refractivity: 108.8367 cm^3
• Polarizability: 40.679317 Å^3
• Polar Surface Area: 72.37 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 10
• H Acceptors: 5
• H Donor: 0
• Log P: 2.89
• LOG S: -5.0
• Polar Surface Area: 72.37 Å^2