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

• ChemBase ID: 474637
• Molecular Formular: C25H30N4O2
• Molecular Mass: 418.5313
• Monoisotopic Mass: 418.23687622
• SMILES: n1(c(CN2Cc3cc(C(C4CCCCC4)O)ccc3OCC2)ccc1)c1ncccn1
• Canonical SMILES: OC(c1ccc2c(c1)CN(CCO2)Cc1cccn1c1ncccn1)C1CCCCC1
• InChI: InChI=1S/C25H30N4O2/c30-24(19-6-2-1-3-7-19)20-9-10-23-21(16-20)17-28(14-15-31-23)18-22-8-4-13-29(22)25-26-11-5-12-27-25/h4-5,8-13,16,19,24,30H,1-3,6-7,14-15,17-18H2
• InChIKey: SZLIGICZRUUHLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.211628
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9457552
• LogD (pH = 7.4): 4.2355986
• Log P: 4.3534155
• Molar Refractivity: 132.1788 cm^3
• Polarizability: 47.06187 Å^3
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.91
• LOG S: -3.54
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 5