5-cyclobutyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4-oxadiazol-2-amine

• ChemBase ID: 559344
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: o1c(nnc1NCCc1cc(c(cc1)OC)OC)C1CCC1
• Canonical SMILES: COc1cc(CCNc2nnc(o2)C2CCC2)ccc1OC
• InChI: InChI=1S/C16H21N3O3/c1-20-13-7-6-11(10-14(13)21-2)8-9-17-16-19-18-15(22-16)12-4-3-5-12/h6-7,10,12H,3-5,8-9H2,1-2H3,(H,17,19)
• InChIKey: YJJQPIQOHWFAPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclobutyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-cyclobutyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4-oxadiazol-2-amine
• Synonyms: 5-cyclobutyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4-oxadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.908203
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1569297
• LogD (pH = 7.4): 2.156922
• Log P: 2.156935
• Molar Refractivity: 85.3856 cm^3
• Polarizability: 31.399855 Å^3
• Polar Surface Area: 69.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.45
• LOG S: -3.85
• Polar Surface Area: 69.41 Å^2
• Rotatable Bonds: 7