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

• ChemBase ID: 823594
• Molecular Formular: C17H16ClNO4
• Molecular Mass: 333.76624
• Monoisotopic Mass: 333.07678568
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C17H16ClNO4/c18-14-3-1-2-11(7-14)12-6-13-9-19(10-16(21)22)4-5-23-17(13)15(20)8-12/h1-3,6-8,20H,4-5,9-10H2,(H,21,22)
• InChIKey: AKMYJHMLWUPCSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.1545625
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.29907125
• LogD (pH = 7.4): 0.18436804
• Log P: 0.3002729
• Molar Refractivity: 87.1014 cm^3
• Polarizability: 34.930416 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: 5
• H Donor: 2
• Log P: 2.81
• LOG S: -6.1
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 3