(2S)-2-[2-(2,3-dichloro-4-methylphenyl)-1H-imidazol-1-yl]-3-methylbutanamide

• ChemBase ID: 486405
• Molecular Formular: C15H17Cl2N3O
• Molecular Mass: 326.22098
• Monoisotopic Mass: 325.07486754
• SMILES: c1(n([C@H](C(=O)N)C(C)C)ccn1)c1c(c(c(cc1)C)Cl)Cl
• Canonical SMILES: CC([C@H](n1ccnc1c1ccc(c(c1Cl)Cl)C)C(=O)N)C
• InChI: InChI=1S/C15H17Cl2N3O/c1-8(2)13(14(18)21)20-7-6-19-15(20)10-5-4-9(3)11(16)12(10)17/h4-8,13H,1-3H3,(H2,18,21)/t13-/m0/s1
• InChIKey: ZXOPTVBKJVTDNP-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(2,3-dichloro-4-methylphenyl)-1H-imidazol-1-yl]-3-methylbutanamide
• IUPAC Traditional name: (2S)-2-[2-(2,3-dichloro-4-methylphenyl)imidazol-1-yl]-3-methylbutanamide
• Synonyms: (2S)-2-[2-(2,3-dichloro-4-methylphenyl)-1H-imidazol-1-yl]-3-methylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.549461
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5242991
• LogD (pH = 7.4): 3.9413435
• Log P: 3.952033
• Molar Refractivity: 95.0582 cm^3
• Polarizability: 33.380653 Å^3
• Polar Surface Area: 60.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.72
• LOG S: -3.9
• Polar Surface Area: 60.91 Å^2
• Rotatable Bonds: 4