N'-(3-chloro-4-fluorophenyl)-N-[2-(1H-imidazol-4-yl)ethyl]butanediamide

• ChemBase ID: 467188
• Molecular Formular: C15H16ClFN4O2
• Molecular Mass: 338.7645432
• Monoisotopic Mass: 338.09458167
• SMILES: n1c(c[nH]c1)CCNC(=O)CCC(=O)Nc1cc(c(cc1)F)Cl
• Canonical SMILES: O=C(CCC(=O)Nc1ccc(c(c1)Cl)F)NCCc1c[nH]cn1
• InChI: InChI=1S/C15H16ClFN4O2/c16-12-7-10(1-2-13(12)17)21-15(23)4-3-14(22)19-6-5-11-8-18-9-20-11/h1-2,7-9H,3-6H2,(H,18,20)(H,19,22)(H,21,23)
• InChIKey: DLNRAHRJXFACTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(3-chloro-4-fluorophenyl)-N-[2-(1H-imidazol-4-yl)ethyl]butanediamide
• IUPAC Traditional name: N'-(3-chloro-4-fluorophenyl)-N-[2-(1H-imidazol-4-yl)ethyl]succinamide
• Synonyms: N-(3-chloro-4-fluorophenyl)-N'-[2-(1H-imidazol-4-yl)ethyl]succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.01353
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.33468667
• LogD (pH = 7.4): 1.0717597
• Log P: 1.1237867
• Molar Refractivity: 85.299 cm^3
• Polarizability: 31.878326 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.39
• LOG S: -2.85
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 7