2-{3-[(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]phenoxy}ethan-1-ol

• ChemBase ID: 511942
• Molecular Formular: C19H22ClNO3
• Molecular Mass: 347.83588
• Monoisotopic Mass: 347.12882125
• SMILES: N1(Cc2c(OC(C1)C)ccc(c2)Cl)Cc1cc(OCCO)ccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CC(C)Oc2c(C1)cc(Cl)cc2
• InChI: InChI=1S/C19H22ClNO3/c1-14-11-21(13-16-10-17(20)5-6-19(16)24-14)12-15-3-2-4-18(9-15)23-8-7-22/h2-6,9-10,14,22H,7-8,11-13H2,1H3
• InChIKey: UDGWURSXVFWMQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]phenoxy}ethan-1-ol
• IUPAC Traditional name: 2-{3-[(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]phenoxy}ethanol
• Synonyms: 2-{3-[(7-chloro-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)methyl]phenoxy}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102173
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0705848
• LogD (pH = 7.4): 3.3638172
• Log P: 3.482766
• Molar Refractivity: 95.6866 cm^3
• Polarizability: 37.43269 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.15
• LOG S: -3.49
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 5