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

• ChemBase ID: 406701
• Molecular Formular: C18H20ClNO2
• Molecular Mass: 317.8099
• Monoisotopic Mass: 317.11825657
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)CCC
• Canonical SMILES: CCCN1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C18H20ClNO2/c1-2-6-20-7-8-22-18-15(12-20)9-14(11-17(18)21)13-4-3-5-16(19)10-13/h3-5,9-11,21H,2,6-8,12H2,1H3
• InChIKey: BKVOKHAUALWBIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.651123
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1319997
• LogD (pH = 7.4): 3.860492
• Log P: 4.2952766
• Molar Refractivity: 90.2894 cm^3
• Polarizability: 36.270805 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.97
• LOG S: -3.94
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 1