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

• ChemBase ID: 833166
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: c1(n(ccn1)CCC)CN1Cc2c(OCC1)ccc(c2)CO
• Canonical SMILES: CCCn1ccnc1CN1CCOc2c(C1)cc(CO)cc2
• InChI: InChI=1S/C17H23N3O2/c1-2-6-20-7-5-18-17(20)12-19-8-9-22-16-4-3-14(13-21)10-15(16)11-19/h3-5,7,10,21H,2,6,8-9,11-13H2,1H3
• InChIKey: RFNHXXSMTVUMLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(1-propyl-1H-imidazol-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol
• IUPAC Traditional name: {4-[(1-propylimidazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methanol
• Synonyms: {4-[(1-propyl-1H-imidazol-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.99146
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8844058
• LogD (pH = 7.4): 1.5719125
• Log P: 1.6002725
• Molar Refractivity: 86.9745 cm^3
• Polarizability: 33.468124 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: 4
• H Donor: 1
• Log P: 1.57
• LOG S: -1.73
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 5