7-(3-chlorophenyl)-4-[3-(1H-pyrazol-1-yl)propyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 594366
• Molecular Formular: C21H22ClN3O2
• Molecular Mass: 383.87128
• Monoisotopic Mass: 383.14005464
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)CCCn1nccc1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCCn3cccn3)CCOc2c(c1)O
• InChI: InChI=1S/C21H22ClN3O2/c22-19-5-1-4-16(13-19)17-12-18-15-24(7-3-9-25-8-2-6-23-25)10-11-27-21(18)20(26)14-17/h1-2,4-6,8,12-14,26H,3,7,9-11,15H2
• InChIKey: COZYIVTYOGEJKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3-chlorophenyl)-4-[3-(1H-pyrazol-1-yl)propyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(3-chlorophenyl)-4-[3-(pyrazol-1-yl)propyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(3-chlorophenyl)-4-[3-(1H-pyrazol-1-yl)propyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.649073
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6474521
• LogD (pH = 7.4): 3.3479452
• Log P: 3.7118366
• Molar Refractivity: 118.8746 cm^3
• Polarizability: 42.581245 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: 3.44
• LOG S: -3.93
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 5