N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase ID: 836272
• Molecular Formular: C18H17N3O3
• Molecular Mass: 323.34588
• Monoisotopic Mass: 323.12699142
• SMILES: c1(cn2c(ncc2)cc1)C(=O)NCc1cc2c(OCCCO2)cc1
• Canonical SMILES: O=C(c1ccc2n(c1)ccn2)NCc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C18H17N3O3/c22-18(14-3-5-17-19-6-7-21(17)12-14)20-11-13-2-4-15-16(10-13)24-9-1-8-23-15/h2-7,10,12H,1,8-9,11H2,(H,20,22)
• InChIKey: UZQLLNZANUUKQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)imidazo[1,2-a]pyridine-6-carboxamide
• Synonyms: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)imidazo[1,2-a]pyridine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.254247
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.49975476
• LogD (pH = 7.4): 1.1065787
• Log P: 1.1314312
• Molar Refractivity: 90.3469 cm^3
• Polarizability: 33.714893 Å^3
• Polar Surface Area: 64.86 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: 2.19
• LOG S: -3.43
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 3