N-{4-chloro-3-[2-(cyclohex-3-en-1-yl)-1H-imidazol-1-yl]phenyl}-2-methoxyacetamide

• ChemBase ID: 477485
• Molecular Formular: C18H20ClN3O2
• Molecular Mass: 345.8233
• Monoisotopic Mass: 345.12440458
• SMILES: n1(c(ncc1)C1CC=CCC1)c1cc(NC(=O)COC)ccc1Cl
• Canonical SMILES: COCC(=O)Nc1ccc(c(c1)n1ccnc1C1CCC=CC1)Cl
• InChI: InChI=1S/C18H20ClN3O2/c1-24-12-17(23)21-14-7-8-15(19)16(11-14)22-10-9-20-18(22)13-5-3-2-4-6-13/h2-3,7-11,13H,4-6,12H2,1H3,(H,21,23)
• InChIKey: NNNGRBOZOKHRRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-chloro-3-[2-(cyclohex-3-en-1-yl)-1H-imidazol-1-yl]phenyl}-2-methoxyacetamide
• IUPAC Traditional name: N-{4-chloro-3-[2-(cyclohex-3-en-1-yl)imidazol-1-yl]phenyl}-2-methoxyacetamide
• Synonyms: N-[4-chloro-3-(2-cyclohex-3-en-1-yl-1H-imidazol-1-yl)phenyl]-2-methoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.855063
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4343927
• LogD (pH = 7.4): 3.2122202
• Log P: 3.2786891
• Molar Refractivity: 106.8871 cm^3
• Polarizability: 36.70382 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.65
• LOG S: -4.84
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5