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

• ChemBase ID: 430545
• Molecular Formular: C21H22ClN3O2
• Molecular Mass: 383.87128
• Monoisotopic Mass: 383.14005464
• SMILES: c1(c(nn(c1)C)C)CN1Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)Cc1cn(nc1C)C
• InChI: InChI=1S/C21H22ClN3O2/c1-14-18(11-24(2)23-14)13-25-6-7-27-21-17(12-25)8-16(10-20(21)26)15-4-3-5-19(22)9-15/h3-5,8-11,26H,6-7,12-13H2,1-2H3
• InChIKey: OJYXVWKGNBAWKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.642939
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4812546
• LogD (pH = 7.4): 3.7132578
• Log P: 3.8168545
• Molar Refractivity: 119.1243 cm^3
• Polarizability: 42.4961 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.78
• LOG S: -4.8
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 3