7-(3-chlorophenyl)-4-(2-hydroxybenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 829989
• Molecular Formular: C22H18ClNO4
• Molecular Mass: 395.83562
• Monoisotopic Mass: 395.09243574
• SMILES: C(=O)(N1Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1)c1c(O)cccc1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)c1ccccc1O
• InChI: InChI=1S/C22H18ClNO4/c23-17-5-3-4-14(11-17)15-10-16-13-24(8-9-28-21(16)20(26)12-15)22(27)18-6-1-2-7-19(18)25/h1-7,10-12,25-26H,8-9,13H2
• InChIKey: SMAWKRMKVOBKJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3-chlorophenyl)-4-(2-hydroxybenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(3-chlorophenyl)-4-(2-hydroxybenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(3-chlorophenyl)-4-(2-hydroxybenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.15617
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.959704
• LogD (pH = 7.4): 4.8906846
• Log P: 4.9606547
• Molar Refractivity: 107.9394 cm^3
• Polarizability: 42.23581 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.2
• LOG S: -4.24
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 2