N-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase ID: 742006
• Molecular Formular: C20H21N3O2
• Molecular Mass: 335.39964
• Monoisotopic Mass: 335.16337693
• SMILES: c12n(cc(n1)CNC(=O)C1Cc3c(OCC1)cccc3)ccc(c2)C
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCc1cn2c(n1)cc(cc2)C
• InChI: InChI=1S/C20H21N3O2/c1-14-6-8-23-13-17(22-19(23)10-14)12-21-20(24)16-7-9-25-18-5-3-2-4-15(18)11-16/h2-6,8,10,13,16H,7,9,11-12H2,1H3,(H,21,24)
• InChIKey: FOJYIFWKCBKXRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC Traditional name: N-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• Synonyms: N-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.134532
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9347271
• LogD (pH = 7.4): 2.4746916
• Log P: 2.4897482
• Molar Refractivity: 97.0016 cm^3
• Polarizability: 36.843906 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.71
• LOG S: -3.96
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 3