7-(3-chlorophenyl)-4-[(2-hydroxy-3-methylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 712457
• Molecular Formular: C23H22ClNO3
• Molecular Mass: 395.87868
• Monoisotopic Mass: 395.12882125
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)Cc1c(c(ccc1)C)O
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)Cc1cccc(c1O)C
• InChI: InChI=1S/C23H22ClNO3/c1-15-4-2-6-17(22(15)27)13-25-8-9-28-23-19(14-25)10-18(12-21(23)26)16-5-3-7-20(24)11-16/h2-7,10-12,26-27H,8-9,13-14H2,1H3
• InChIKey: OLTXQZYHAUIROI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3-chlorophenyl)-4-[(2-hydroxy-3-methylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(3-chlorophenyl)-4-[(2-hydroxy-3-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(3-chlorophenyl)-4-(2-hydroxy-3-methylbenzyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.042364
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0709662
• LogD (pH = 7.4): 4.8047404
• Log P: 5.135245
• Molar Refractivity: 112.6515 cm^3
• Polarizability: 44.546093 Å^3
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.14
• LOG S: -4.03
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 3