4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-[2-(7-methyl-1H-1,3-benzodiazol-2-yl)ethyl]butanamide

• ChemBase ID: 552109
• Molecular Formular: C20H21N5O3
• Molecular Mass: 379.41244
• Monoisotopic Mass: 379.16443956
• SMILES: c1(nc(on1)CCCC(=O)NCCc1nc2c([nH]1)c(ccc2)C)c1occc1
• Canonical SMILES: O=C(NCCc1[nH]c2c(n1)cccc2C)CCCc1onc(n1)c1ccco1
• InChI: InChI=1S/C20H21N5O3/c1-13-5-2-6-14-19(13)23-16(22-14)10-11-21-17(26)8-3-9-18-24-20(25-28-18)15-7-4-12-27-15/h2,4-7,12H,3,8-11H2,1H3,(H,21,26)(H,22,23)
• InChIKey: FINSWCDJXZWTAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-[2-(7-methyl-1H-1,3-benzodiazol-2-yl)ethyl]butanamide
• IUPAC Traditional name: 4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-[2-(4-methyl-3H-1,3-benzodiazol-2-yl)ethyl]butanamide
• Synonyms: 4-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]-N-[2-(7-methyl-1H-benzimidazol-2-yl)ethyl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.187713
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4424822
• LogD (pH = 7.4): 2.9665937
• Log P: 2.981023
• Molar Refractivity: 113.7207 cm^3
• Polarizability: 40.53002 Å^3
• Polar Surface Area: 109.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.79
• LOG S: -3.49
• Polar Surface Area: 109.84 Å^2
• Rotatable Bonds: 8