7-(3-chlorophenyl)-4-(1-ethyl-1H-pyrazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 754954
• Molecular Formular: C21H20ClN3O3
• Molecular Mass: 397.8548
• Monoisotopic Mass: 397.1193192
• SMILES: c1(C(=O)N2Cc3c(c(cc(c3)c3cc(Cl)ccc3)O)OCC2)n(ncc1)CC
• Canonical SMILES: CCn1nccc1C(=O)N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C21H20ClN3O3/c1-2-25-18(6-7-23-25)21(27)24-8-9-28-20-16(13-24)10-15(12-19(20)26)14-4-3-5-17(22)11-14/h3-7,10-12,26H,2,8-9,13H2,1H3
• InChIKey: KZXSZKCFRQPGDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.640599
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.318844
• LogD (pH = 7.4): 3.3164175
• Log P: 3.318889
• Molar Refractivity: 119.488 cm^3
• Polarizability: 42.053516 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.48
• LOG S: -3.36
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 3