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

• ChemBase ID: 669371
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)CCCn1nccc1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)CCCn1cccn1)c1ccccc1C
• InChI: InChI=1S/C22H25N3O2/c1-17-6-2-3-7-20(17)18-14-19-16-24(9-5-11-25-10-4-8-23-25)12-13-27-22(19)21(26)15-18/h2-4,6-8,10,14-15,26H,5,9,11-13,16H2,1H3
• InChIKey: LOKIVVUEDHLAMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.653252
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.522177
• LogD (pH = 7.4): 3.232715
• Log P: 3.6199768
• Molar Refractivity: 119.111 cm^3
• Polarizability: 42.51343 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: 3.34
• LOG S: -3.69
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 5