1-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-hydroxy-3-methylbutan-1-one

• ChemBase ID: 470276
• Molecular Formular: C20H22ClNO4
• Molecular Mass: 375.84598
• Monoisotopic Mass: 375.12373587
• SMILES: N1(C(=O)C(C(C)C)O)Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: CC(C(C(=O)N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl)O)C
• InChI: InChI=1S/C20H22ClNO4/c1-12(2)18(24)20(25)22-6-7-26-19-15(11-22)8-14(10-17(19)23)13-4-3-5-16(21)9-13/h3-5,8-10,12,18,23-24H,6-7,11H2,1-2H3
• InChIKey: ZUCPSRRLUAQWPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-hydroxy-3-methylbutan-1-one
• IUPAC Traditional name: 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-hydroxy-3-methylbutan-1-one
• Synonyms: 7-(3-chlorophenyl)-4-(2-hydroxy-3-methylbutanoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.640414
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3990257
• LogD (pH = 7.4): 3.3965845
• Log P: 3.399057
• Molar Refractivity: 100.4797 cm^3
• Polarizability: 40.24163 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.97
• LOG S: -4.48
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 3