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

• ChemBase ID: 576672
• Molecular Formular: C26H31N3O2
• Molecular Mass: 417.54324
• Monoisotopic Mass: 417.24162725
• SMILES: n1(c(CN2Cc3cc(C(C4CCCCC4)O)ccc3OCC2)ccc1)c1cnccc1
• Canonical SMILES: OC(c1ccc2c(c1)CN(CCO2)Cc1cccn1c1cccnc1)C1CCCCC1
• InChI: InChI=1S/C26H31N3O2/c30-26(20-6-2-1-3-7-20)21-10-11-25-22(16-21)18-28(14-15-31-25)19-24-9-5-13-29(24)23-8-4-12-27-17-23/h4-5,8-13,16-17,20,26,30H,1-3,6-7,14-15,18-19H2
• InChIKey: DBTSUSKIZSSEOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohexyl(4-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methanol
• IUPAC Traditional name: cyclohexyl(4-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methanol
• Synonyms: cyclohexyl(4-{[1-(3-pyridinyl)-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: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6800177
• LogD (pH = 7.4): 4.207619
• Log P: 4.3804674
• Molar Refractivity: 133.4116 cm^3
• Polarizability: 48.644066 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.86
• LOG S: -3.82
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 5