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

• ChemBase ID: 370710
• Molecular Formular: C21H23N3O2
• Molecular Mass: 349.42622
• Monoisotopic Mass: 349.17902699
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)CCc1c[nH]nc1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)CCc1c[nH]nc1)c1ccccc1C
• InChI: InChI=1S/C21H23N3O2/c1-15-4-2-3-5-19(15)17-10-18-14-24(7-6-16-12-22-23-13-16)8-9-26-21(18)20(25)11-17/h2-5,10-13,25H,6-9,14H2,1H3,(H,22,23)
• InChIKey: PCCDKLPGDWVWMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.654252
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4989365
• LogD (pH = 7.4): 3.2228165
• Log P: 3.644629
• Molar Refractivity: 104.3082 cm^3
• Polarizability: 40.669746 Å^3
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.93
• LOG S: -3.24
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 4