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

• ChemBase ID: 724866
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: c12CN(Cc3cnc(nc3)C3CCCCC3)CCOc1ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C21H27N3O2/c25-15-16-6-7-20-19(10-16)14-24(8-9-26-20)13-17-11-22-21(23-12-17)18-4-2-1-3-5-18/h6-7,10-12,18,25H,1-5,8-9,13-15H2
• InChIKey: XEVGADYUDXVCKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(2-cyclohexylpyrimidin-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol
• IUPAC Traditional name: {4-[(2-cyclohexylpyrimidin-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methanol
• Synonyms: {4-[(2-cyclohexylpyrimidin-5-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: 1
• LogD (pH = 5.5): 2.0443246
• LogD (pH = 7.4): 3.0097382
• Log P: 3.058018
• Molar Refractivity: 103.0143 cm^3
• Polarizability: 39.664 Å^3
• Polar Surface Area: 58.48 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: 1.75
• LOG S: -2.26
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 4