4-fluoro-N-(3-{2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}-3-oxopropyl)benzamide

• ChemBase ID: 861862
• Molecular Formular: C19H23FN4O4
• Molecular Mass: 390.4087232
• Monoisotopic Mass: 390.17033346
• SMILES: c1(nc(no1)CCOC)C1N(C(=O)CCNC(=O)c2ccc(cc2)F)CCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCN1C(=O)CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C19H23FN4O4/c1-27-12-9-16-22-19(28-23-16)15-3-2-11-24(15)17(25)8-10-21-18(26)13-4-6-14(20)7-5-13/h4-7,15H,2-3,8-12H2,1H3,(H,21,26)
• InChIKey: YUBCIJPHELFFQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-(3-{2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}-3-oxopropyl)benzamide
• IUPAC Traditional name: 4-fluoro-N-(3-{2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}-3-oxopropyl)benzamide
• Synonyms: 4-fluoro-N-(3-{2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}-3-oxopropyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.760625
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2633097
• LogD (pH = 7.4): 1.26331
• Log P: 1.26331
• Molar Refractivity: 100.2683 cm^3
• Polarizability: 37.19717 Å^3
• Polar Surface Area: 97.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.21
• LOG S: -3.17
• Polar Surface Area: 97.56 Å^2
• Rotatable Bonds: 8