3-butanamido-N-{1-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}benzamide

• ChemBase ID: 566595
• Molecular Formular: C20H21N5O3
• Molecular Mass: 379.41244
• Monoisotopic Mass: 379.16443956
• SMILES: n1c(onc1c1ccncc1)C(NC(=O)c1cc(NC(=O)CCC)ccc1)C
• Canonical SMILES: CCCC(=O)Nc1cccc(c1)C(=O)NC(c1onc(n1)c1ccncc1)C
• InChI: InChI=1S/C20H21N5O3/c1-3-5-17(26)23-16-7-4-6-15(12-16)19(27)22-13(2)20-24-18(25-28-20)14-8-10-21-11-9-14/h4,6-13H,3,5H2,1-2H3,(H,22,27)(H,23,26)
• InChIKey: VEZKAWNWTBVPIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butanamido-N-{1-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}benzamide
• IUPAC Traditional name: 3-butanamido-N-{1-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}benzamide
• Synonyms: 3-(butyrylamino)-N-[1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.702621
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.743965
• LogD (pH = 7.4): 2.7445056
• Log P: 2.7445126
• Molar Refractivity: 116.4278 cm^3
• Polarizability: 39.509262 Å^3
• Polar Surface Area: 110.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.56
• LOG S: -3.29
• Polar Surface Area: 110.01 Å^2
• Rotatable Bonds: 7