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

• ChemBase ID: 346018
• Molecular Formular: C20H24N2O2
• Molecular Mass: 324.41676
• Monoisotopic Mass: 324.18377802
• SMILES: c12c(c(cc(c2)c2ncccc2)O)OCCN(C1)C1CCCCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C1CCCCC1)c1ccccn1
• InChI: InChI=1S/C20H24N2O2/c23-19-13-15(18-8-4-5-9-21-18)12-16-14-22(10-11-24-20(16)19)17-6-2-1-3-7-17/h4-5,8-9,12-13,17,23H,1-3,6-7,10-11,14H2
• InChIKey: XZAKRIKWPREHAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.496454
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.15546
• LogD (pH = 7.4): 2.9452834
• Log P: 3.6820447
• Molar Refractivity: 94.6973 cm^3
• Polarizability: 38.332024 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.17
• LOG S: -3.82
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 2