cyclohexyl[4-(pyridin-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol

• ChemBase ID: 608821
• Molecular Formular: C22H28N2O2
• Molecular Mass: 352.46992
• Monoisotopic Mass: 352.21507815
• SMILES: c12cc(C(C3CCCCC3)O)ccc2OCCN(C1)Cc1cnccc1
• Canonical SMILES: OC(c1ccc2c(c1)CN(CCO2)Cc1cccnc1)C1CCCCC1
• InChI: InChI=1S/C22H28N2O2/c25-22(18-6-2-1-3-7-18)19-8-9-21-20(13-19)16-24(11-12-26-21)15-17-5-4-10-23-14-17/h4-5,8-10,13-14,18,22,25H,1-3,6-7,11-12,15-16H2
• InChIKey: AIWRUHKPRAWZGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohexyl[4-(pyridin-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol
• IUPAC Traditional name: cyclohexyl[4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
• Synonyms: cyclohexyl[4-(3-pyridinylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.211629
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0751505
• LogD (pH = 7.4): 3.3771036
• Log P: 3.4989476
• Molar Refractivity: 103.7817 cm^3
• Polarizability: 40.642406 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.62
• LOG S: -3.4
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 4