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

• ChemBase ID: 665639
• Molecular Formular: C19H22ClNO3
• Molecular Mass: 347.83588
• Monoisotopic Mass: 347.12882125
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)CC(O)CC
• Canonical SMILES: CCC(CN1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl)O
• InChI: InChI=1S/C19H22ClNO3/c1-2-17(22)12-21-6-7-24-19-15(11-21)8-14(10-18(19)23)13-4-3-5-16(20)9-13/h3-5,8-10,17,22-23H,2,6-7,11-12H2,1H3
• InChIKey: IFGACTQOKCNFBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.647716
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6954011
• LogD (pH = 7.4): 3.36676
• Log P: 3.7821465
• Molar Refractivity: 96.2519 cm^3
• Polarizability: 38.718357 Å^3
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.63
• LOG S: -3.83
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 4