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

• ChemBase ID: 325016
• Molecular Formular: C21H20ClN3O3
• Molecular Mass: 397.8548
• Monoisotopic Mass: 397.1193192
• SMILES: c1(C(=O)N2Cc3c(c(cc(c3)c3cc(Cl)ccc3)O)OCC2)c(nn(c1)C)C
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)c1cn(nc1C)C
• InChI: InChI=1S/C21H20ClN3O3/c1-13-18(12-24(2)23-13)21(27)25-6-7-28-20-16(11-25)8-15(10-19(20)26)14-4-3-5-17(22)9-14/h3-5,8-10,12,26H,6-7,11H2,1-2H3
• InChIKey: YLJVLMBYXCUXJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.640601
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1732748
• LogD (pH = 7.4): 3.1709769
• Log P: 3.17345
• Molar Refractivity: 119.4534 cm^3
• Polarizability: 41.97283 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.03
• LOG S: -3.83
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2