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

• ChemBase ID: 597006
• Molecular Formular: C18H20ClNO3
• Molecular Mass: 333.8093
• Monoisotopic Mass: 333.11317119
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)CC(O)C
• Canonical SMILES: CC(CN1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl)O
• InChI: InChI=1S/C18H20ClNO3/c1-12(21)10-20-5-6-23-18-15(11-20)7-14(9-17(18)22)13-3-2-4-16(19)8-13/h2-4,7-9,12,21-22H,5-6,10-11H2,1H3
• InChIKey: OIUUEMMCRQWEBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.645657
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3609006
• LogD (pH = 7.4): 2.9537106
• Log P: 3.259624
• Molar Refractivity: 91.7279 cm^3
• Polarizability: 36.875282 Å^3
• Polar Surface Area: 52.93 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: 3.1
• LOG S: -3.27
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 3