N-(2-{[(3-chlorophenyl)methyl]sulfanyl}ethyl)-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase ID: 711928
• Molecular Formular: C18H24ClN3OS
• Molecular Mass: 365.92066
• Monoisotopic Mass: 365.13286108
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCCSCc1cc(Cl)ccc1)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)NCCSCc1cccc(c1)Cl
• InChI: InChI=1S/C18H24ClN3OS/c1-13(2)17-20-7-9-22(17)14(3)18(23)21-8-10-24-12-15-5-4-6-16(19)11-15/h4-7,9,11,13-14H,8,10,12H2,1-3H3,(H,21,23)
• InChIKey: MWEKFYZXQNOGDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[(3-chlorophenyl)methyl]sulfanyl}ethyl)-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC Traditional name: N-(2-{[(3-chlorophenyl)methyl]sulfanyl}ethyl)-2-(2-isopropylimidazol-1-yl)propanamide
• Synonyms: N-{2-[(3-chlorobenzyl)thio]ethyl}-2-(2-isopropyl-1H-imidazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.722375
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9749281
• LogD (pH = 7.4): 3.7930033
• Log P: 3.9256287
• Molar Refractivity: 101.4415 cm^3
• Polarizability: 39.363842 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.72
• LOG S: -4.19
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 8