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

• ChemBase ID: 756708
• Molecular Formular: C19H18ClNO5
• Molecular Mass: 375.80292
• Monoisotopic Mass: 375.08735036
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)O)OCCN(C(=O)CCC(=O)O)C1
• Canonical SMILES: OC(=O)CCC(=O)N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C19H18ClNO5/c20-15-3-1-2-12(9-15)13-8-14-11-21(17(23)4-5-18(24)25)6-7-26-19(14)16(22)10-13/h1-3,8-10,22H,4-7,11H2,(H,24,25)
• InChIKey: DQRGEYIPXDOIGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8900893
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9696275
• LogD (pH = 7.4): -0.6362464
• Log P: 2.5849082
• Molar Refractivity: 96.1813 cm^3
• Polarizability: 38.318554 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.39
• LOG S: -4.83
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 4