7-chloro-3,5-dimethyl-N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1-benzofuran-2-carboxamide

• ChemBase ID: 859872
• Molecular Formular: C20H18ClN3O2
• Molecular Mass: 367.82882
• Monoisotopic Mass: 367.10875451
• SMILES: c1(c(c2c(o1)c(cc(c2)C)Cl)C)C(=O)NCc1nc2n(c1)c(ccc2)C
• Canonical SMILES: Cc1cc(Cl)c2c(c1)c(C)c(o2)C(=O)NCc1nc2n(c1)c(C)ccc2
• InChI: InChI=1S/C20H18ClN3O2/c1-11-7-15-13(3)18(26-19(15)16(21)8-11)20(25)22-9-14-10-24-12(2)5-4-6-17(24)23-14/h4-8,10H,9H2,1-3H3,(H,22,25)
• InChIKey: KNGGXFKPMOKMRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-3,5-dimethyl-N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 7-chloro-3,5-dimethyl-N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1-benzofuran-2-carboxamide
• Synonyms: 7-chloro-3,5-dimethyl-N-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.921399
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9825327
• LogD (pH = 7.4): 3.533713
• Log P: 3.549384
• Molar Refractivity: 102.7574 cm^3
• Polarizability: 39.12284 Å^3
• Polar Surface Area: 59.54 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: 4.47
• LOG S: -6.76
• Polar Surface Area: 59.54 Å^2
• Rotatable Bonds: 3