2-chloro-5-acetamido-N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}benzamide

• ChemBase ID: 648239
• Molecular Formular: C16H19ClN4O3
• Molecular Mass: 350.80006
• Monoisotopic Mass: 350.11456817
• SMILES: c1(C(=O)NCc2n(cnc2)CCOC)c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: COCCn1cncc1CNC(=O)c1cc(ccc1Cl)NC(=O)C
• InChI: InChI=1S/C16H19ClN4O3/c1-11(22)20-12-3-4-15(17)14(7-12)16(23)19-9-13-8-18-10-21(13)5-6-24-2/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,19,23)(H,20,22)
• InChIKey: KCCGMHIFDKSQFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-acetamido-N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}benzamide
• IUPAC Traditional name: 2-chloro-5-acetamido-N-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}benzamide
• Synonyms: 5-(acetylamino)-2-chloro-N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.211606
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.12002394
• LogD (pH = 7.4): 0.5605704
• Log P: 0.592022
• Molar Refractivity: 93.086 cm^3
• Polarizability: 34.39055 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.19
• LOG S: -2.9
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 7