methyl 3-{6-chloroimidazo[1,2-a]pyridine-2-amido}azepane-1-carboxylate

• ChemBase ID: 761322
• Molecular Formular: C16H19ClN4O3
• Molecular Mass: 350.80006
• Monoisotopic Mass: 350.11456817
• SMILES: c1(nc2n(c1)cc(cc2)Cl)C(=O)NC1CN(C(=O)OC)CCCC1
• Canonical SMILES: COC(=O)N1CCCCC(C1)NC(=O)c1cn2c(n1)ccc(c2)Cl
• InChI: InChI=1S/C16H19ClN4O3/c1-24-16(23)20-7-3-2-4-12(9-20)18-15(22)13-10-21-8-11(17)5-6-14(21)19-13/h5-6,8,10,12H,2-4,7,9H2,1H3,(H,18,22)
• InChIKey: NIVAFFYTMACKPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{6-chloroimidazo[1,2-a]pyridine-2-amido}azepane-1-carboxylate
• IUPAC Traditional name: methyl 3-{6-chloroimidazo[1,2-a]pyridine-2-amido}azepane-1-carboxylate
• Synonyms: methyl 3-{[(6-chloroimidazo[1,2-a]pyridin-2-yl)carbonyl]amino}azepane-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7501545
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5944313
• LogD (pH = 7.4): 1.5986696
• Log P: 1.598724
• Molar Refractivity: 90.0704 cm^3
• Polarizability: 34.014484 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.59
• LOG S: -3.12
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 3