3-({[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]carbamoyl}amino)-4-fluorobenzamide

• ChemBase ID: 601458
• Molecular Formular: C17H20FN5O3
• Molecular Mass: 361.3708032
• Monoisotopic Mass: 361.15501775
• SMILES: n1c(onc1CCNC(=O)Nc1cc(C(=O)N)ccc1F)C1CCCC1
• Canonical SMILES: O=C(Nc1cc(ccc1F)C(=O)N)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C17H20FN5O3/c18-12-6-5-11(15(19)24)9-13(12)21-17(25)20-8-7-14-22-16(26-23-14)10-3-1-2-4-10/h5-6,9-10H,1-4,7-8H2,(H2,19,24)(H2,20,21,25)
• InChIKey: ALKLYAZYIGFJNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]carbamoyl}amino)-4-fluorobenzamide
• IUPAC Traditional name: 3-({[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]carbamoyl}amino)-4-fluorobenzamide
• Synonyms: 3-[({[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]amino}carbonyl)amino]-4-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.392854
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.1641688
• LogD (pH = 7.4): 2.1641273
• Log P: 2.16417
• Molar Refractivity: 94.2699 cm^3
• Polarizability: 33.95736 Å^3
• Polar Surface Area: 123.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.42
• LOG S: -3.05
• Polar Surface Area: 123.14 Å^2
• Rotatable Bonds: 6