methyl 4-({5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}carbamoyl)benzoate

• ChemBase ID: 738951
• Molecular Formular: C16H17N3O3
• Molecular Mass: 299.32448
• Monoisotopic Mass: 299.12699142
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C16H17N3O3/c1-22-16(21)12-7-5-11(6-8-12)15(20)18-14-10-17-13-4-2-3-9-19(13)14/h5-8,10H,2-4,9H2,1H3,(H,18,20)
• InChIKey: NZWYMXXONLSHDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}carbamoyl)benzoate
• IUPAC Traditional name: methyl 4-({5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}carbamoyl)benzoate
• Synonyms: methyl 4-[(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-ylamino)carbonyl]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.894865
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3919394
• LogD (pH = 7.4): 2.0290408
• Log P: 2.057741
• Molar Refractivity: 82.6586 cm^3
• Polarizability: 30.679173 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.22
• LOG S: -3.28
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 4