N-tert-butyl-3-{5-[2-(3-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide

• ChemBase ID: 687592
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: n1nc(oc1CCc1cc(OC)ccc1)CCC(=O)NC(C)(C)C
• Canonical SMILES: COc1cccc(c1)CCc1nnc(o1)CCC(=O)NC(C)(C)C
• InChI: InChI=1S/C18H25N3O3/c1-18(2,3)19-15(22)9-11-17-21-20-16(24-17)10-8-13-6-5-7-14(12-13)23-4/h5-7,12H,8-11H2,1-4H3,(H,19,22)
• InChIKey: TYJIJDWZUGECRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-3-{5-[2-(3-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide
• IUPAC Traditional name: N-tert-butyl-3-{5-[2-(3-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide
• Synonyms: N-(tert-butyl)-3-{5-[2-(3-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.877355
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.617608
• LogD (pH = 7.4): 1.6176081
• Log P: 1.6176081
• Molar Refractivity: 93.0689 cm^3
• Polarizability: 35.189003 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.46
• LOG S: -4.55
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 7