cyclohexyl({4-[3-(1H-pyrazol-1-yl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl})methanol

• ChemBase ID: 688549
• Molecular Formular: C26H29N3O3
• Molecular Mass: 431.52676
• Monoisotopic Mass: 431.2208918
• SMILES: N1(C(=O)c2cc(n3nccc3)ccc2)Cc2cc(C(C3CCCCC3)O)ccc2OCC1
• Canonical SMILES: OC(c1ccc2c(c1)CN(CCO2)C(=O)c1cccc(c1)n1cccn1)C1CCCCC1
• InChI: InChI=1S/C26H29N3O3/c30-25(19-6-2-1-3-7-19)20-10-11-24-22(16-20)18-28(14-15-32-24)26(31)21-8-4-9-23(17-21)29-13-5-12-27-29/h4-5,8-13,16-17,19,25,30H,1-3,6-7,14-15,18H2
• InChIKey: FMDICNLBJVYEQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.211365
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.158977
• LogD (pH = 7.4): 4.1590333
• Log P: 4.1590343
• Molar Refractivity: 124.6294 cm^3
• Polarizability: 48.075542 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.72
• LOG S: -6.3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 4