N-[(2-chlorophenyl)methyl]-3-(2-ethyl-1H-imidazol-1-yl)-N-(prop-2-en-1-yl)propanamide

• ChemBase ID: 343569
• Molecular Formular: C18H22ClN3O
• Molecular Mass: 331.83978
• Monoisotopic Mass: 331.14514002
• SMILES: n1(c(ncc1)CC)CCC(=O)N(Cc1c(Cl)cccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)CCn1ccnc1CC)Cc1ccccc1Cl
• InChI: InChI=1S/C18H22ClN3O/c1-3-11-22(14-15-7-5-6-8-16(15)19)18(23)9-12-21-13-10-20-17(21)4-2/h3,5-8,10,13H,1,4,9,11-12,14H2,2H3
• InChIKey: WGGVAXOCULOTOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]-3-(2-ethyl-1H-imidazol-1-yl)-N-(prop-2-en-1-yl)propanamide
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]-3-(2-ethylimidazol-1-yl)-N-(prop-2-en-1-yl)propanamide
• Synonyms: N-allyl-N-(2-chlorobenzyl)-3-(2-ethyl-1H-imidazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Log P: 3.3172257
• Molar Refractivity: 93.9568 cm^3
• Polarizability: 36.060913 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3232706
• LogD (pH = 7.4): 3.1202855

供应商提供(Chembridge)

• Log P: 3.48
• LOG S: -4.59
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 8
• H Acceptors: 2
• H Donor: 0