3-[3-(2,6-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N,N,2,2,3-pentamethylcyclopentane-1-carboxamide

• ChemBase ID: 816538
• Molecular Formular: C21H29N3O4
• Molecular Mass: 387.47266
• Monoisotopic Mass: 387.21580642
• SMILES: c1(nc(C2(C(C(C(=O)N(C)C)CC2)(C)C)C)on1)c1c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1c1noc(n1)C1(C)CCC(C1(C)C)C(=O)N(C)C)OC
• InChI: InChI=1S/C21H29N3O4/c1-20(2)13(18(25)24(4)5)11-12-21(20,3)19-22-17(23-28-19)16-14(26-6)9-8-10-15(16)27-7/h8-10,13H,11-12H2,1-7H3
• InChIKey: FUMPWKRWINWZHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2,6-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N,N,2,2,3-pentamethylcyclopentane-1-carboxamide
• IUPAC Traditional name: 3-[3-(2,6-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N,N,2,2,3-pentamethylcyclopentane-1-carboxamide
• Synonyms: 3-[3-(2,6-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N,N,2,2,3-pentamethylcyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.7214637
• LogD (pH = 7.4): 3.7214646
• Log P: 3.7214646
• Molar Refractivity: 117.4337 cm^3
• Polarizability: 41.50766 Å^3
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.83
• LOG S: -3.59
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 5