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

• ChemBase ID: 691139
• Molecular Formular: C18H20ClNO3
• Molecular Mass: 333.8093
• Monoisotopic Mass: 333.11317119
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)CCCO
• Canonical SMILES: OCCCN1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C18H20ClNO3/c19-16-4-1-3-13(10-16)14-9-15-12-20(5-2-7-21)6-8-23-18(15)17(22)11-14/h1,3-4,9-11,21-22H,2,5-8,12H2
• InChIKey: XYUWVIAVRMWVFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.645746
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.99465084
• LogD (pH = 7.4): 2.5920374
• Log P: 2.9030087
• Molar Refractivity: 92.1745 cm^3
• Polarizability: 36.875282 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: 2.1
• LOG S: -2.42
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 4