N-{2-[(2,4-dimethylphenyl)carbamoyl]ethyl}-4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butanamide

• ChemBase ID: 634095
• Molecular Formular: C21H24N4O4
• Molecular Mass: 396.43966
• Monoisotopic Mass: 396.17975527
• SMILES: c1(nc(on1)CCCC(=O)NCCC(=O)Nc1c(cc(cc1)C)C)c1occc1
• Canonical SMILES: O=C(NCCC(=O)Nc1ccc(cc1C)C)CCCc1onc(n1)c1ccco1
• InChI: InChI=1S/C21H24N4O4/c1-14-8-9-16(15(2)13-14)23-19(27)10-11-22-18(26)6-3-7-20-24-21(25-29-20)17-5-4-12-28-17/h4-5,8-9,12-13H,3,6-7,10-11H2,1-2H3,(H,22,26)(H,23,27)
• InChIKey: DUQHKOZAWNKBAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(2,4-dimethylphenyl)carbamoyl]ethyl}-4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butanamide
• IUPAC Traditional name: N-{2-[(2,4-dimethylphenyl)carbamoyl]ethyl}-4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butanamide
• Synonyms: N-{3-[(2,4-dimethylphenyl)amino]-3-oxopropyl}-4-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.545319
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2764552
• LogD (pH = 7.4): 3.2764552
• Log P: 3.2764552
• Molar Refractivity: 120.2737 cm^3
• Polarizability: 41.049374 Å^3
• Polar Surface Area: 110.26 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.92
• LOG S: -3.73
• Polar Surface Area: 110.26 Å^2
• Rotatable Bonds: 9