N-(4-chloro-3-methoxyphenyl)-2-{[(1-ethyl-1H-imidazol-5-yl)methyl]amino}acetamide

• ChemBase ID: 650476
• Molecular Formular: C15H19ClN4O2
• Molecular Mass: 322.78996
• Monoisotopic Mass: 322.11965355
• SMILES: n1(c(cnc1)CNCC(=O)Nc1cc(c(cc1)Cl)OC)CC
• Canonical SMILES: COc1cc(ccc1Cl)NC(=O)CNCc1cncn1CC
• InChI: InChI=1S/C15H19ClN4O2/c1-3-20-10-18-8-12(20)7-17-9-15(21)19-11-4-5-13(16)14(6-11)22-2/h4-6,8,10,17H,3,7,9H2,1-2H3,(H,19,21)
• InChIKey: WNKMIWXPBMPGOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chloro-3-methoxyphenyl)-2-{[(1-ethyl-1H-imidazol-5-yl)methyl]amino}acetamide
• IUPAC Traditional name: N-(4-chloro-3-methoxyphenyl)-2-{[(3-ethylimidazol-4-yl)methyl]amino}acetamide
• Synonyms: N-(4-chloro-3-methoxyphenyl)-2-{[(1-ethyl-1H-imidazol-5-yl)methyl]amino}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.16798
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6053392
• LogD (pH = 7.4): 1.0085087
• Log P: 1.2722684
• Molar Refractivity: 87.4135 cm^3
• Polarizability: 33.01382 Å^3
• Polar Surface Area: 68.18 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: 1.6
• LOG S: -2.92
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 7