4-(2-methylpropyl)-7-(pyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 409785
• Molecular Formular: C18H22N2O2
• Molecular Mass: 298.37948
• Monoisotopic Mass: 298.16812795
• SMILES: c12c(c(cc(c1)c1ncccc1)O)OCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCOc2c(C1)cc(cc2O)c1ccccn1)C
• InChI: InChI=1S/C18H22N2O2/c1-13(2)11-20-7-8-22-18-15(12-20)9-14(10-17(18)21)16-5-3-4-6-19-16/h3-6,9-10,13,21H,7-8,11-12H2,1-2H3
• InChIKey: DVVFFTUKWYEVHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methylpropyl)-7-(pyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 4-(2-methylpropyl)-7-(pyridin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 4-isobutyl-7-(2-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.474604
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.891323
• LogD (pH = 7.4): 2.6685038
• Log P: 3.170337
• Molar Refractivity: 87.4273 cm^3
• Polarizability: 35.378483 Å^3
• Polar Surface Area: 45.59 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: 3.5
• LOG S: -3.11
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 2