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

• ChemBase ID: 629460
• Molecular Formular: C19H22ClNO3
• Molecular Mass: 347.83588
• Monoisotopic Mass: 347.12882125
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)CCCOC
• Canonical SMILES: COCCCN1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C19H22ClNO3/c1-23-8-3-6-21-7-9-24-19-16(13-21)10-15(12-18(19)22)14-4-2-5-17(20)11-14/h2,4-5,10-12,22H,3,6-9,13H2,1H3
• InChIKey: DHHACLVYTYBTIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.65022
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3086541
• LogD (pH = 7.4): 3.0265377
• Log P: 3.4317203
• Molar Refractivity: 96.9257 cm^3
• Polarizability: 38.791786 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: 3.19
• LOG S: -3.45
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 5