3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-(oxolan-2-ylmethyl)-N-propylpropanamide

• ChemBase ID: 431871
• Molecular Formular: C22H31N3O4
• Molecular Mass: 401.49924
• Monoisotopic Mass: 401.23145649
• SMILES: n1nc(oc1CCc1ccc(cc1)OC)CCC(=O)N(CC1OCCC1)CCC
• Canonical SMILES: CCCN(C(=O)CCc1nnc(o1)CCc1ccc(cc1)OC)CC1CCCO1
• InChI: InChI=1S/C22H31N3O4/c1-3-14-25(16-19-5-4-15-28-19)22(26)13-12-21-24-23-20(29-21)11-8-17-6-9-18(27-2)10-7-17/h6-7,9-10,19H,3-5,8,11-16H2,1-2H3
• InChIKey: UKAFUAHBVFSCGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-(oxolan-2-ylmethyl)-N-propylpropanamide
• IUPAC Traditional name: 3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-(oxolan-2-ylmethyl)-N-propylpropanamide
• Synonyms: 3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-propyl-N-(tetrahydro-2-furanylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0852437
• LogD (pH = 7.4): 2.085244
• Log P: 2.085244
• Molar Refractivity: 111.6873 cm^3
• Polarizability: 42.526756 Å^3
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.52
• LOG S: -4.12
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 8