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

• ChemBase ID: 394640
• Molecular Formular: C19H21N3O2
• Molecular Mass: 323.38894
• Monoisotopic Mass: 323.16337693
• SMILES: c1(n2c(nc1C)cccc2)CN1Cc2c(OCC1)ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)Cc1c(C)nc2n1cccc2
• InChI: InChI=1S/C19H21N3O2/c1-14-17(22-7-3-2-4-19(22)20-14)12-21-8-9-24-18-6-5-15(13-23)10-16(18)11-21/h2-7,10,23H,8-9,11-13H2,1H3
• InChIKey: ISJRQKSFGQLOET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol
• IUPAC Traditional name: [4-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
• Synonyms: {4-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.991461
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4324158
• LogD (pH = 7.4): 1.1811574
• Log P: 1.3802446
• Molar Refractivity: 94.8708 cm^3
• Polarizability: 35.933445 Å^3
• Polar Surface Area: 50.0 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: 1.55
• LOG S: -1.87
• Polar Surface Area: 50.0 Å^2
• Rotatable Bonds: 3