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

• ChemBase ID: 748245
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: c1(c(nccc1)N)CN1Cc2c(OCC1)ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)Cc1cccnc1N
• InChI: InChI=1S/C16H19N3O2/c17-16-13(2-1-5-18-16)9-19-6-7-21-15-4-3-12(11-20)8-14(15)10-19/h1-5,8,20H,6-7,9-11H2,(H2,17,18)
• InChIKey: IJPIONFHLIVNBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.991461
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.33406734
• LogD (pH = 7.4): 0.97754824
• Log P: 1.0904288
• Molar Refractivity: 83.3804 cm^3
• Polarizability: 31.450453 Å^3
• Polar Surface Area: 71.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.36
• LOG S: -0.58
• Polar Surface Area: 71.61 Å^2
• Rotatable Bonds: 3