2-[7-(1H-inden-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-ol

• ChemBase ID: 748238
• Molecular Formular: C20H21NO2
• Molecular Mass: 307.38624
• Monoisotopic Mass: 307.15722892
• SMILES: C1(=Cc2c(C1)cccc2)c1cc2c(OCCN(C2)CCO)cc1
• Canonical SMILES: OCCN1CCOc2c(C1)cc(cc2)C1=Cc2c(C1)cccc2
• InChI: InChI=1S/C20H21NO2/c22-9-7-21-8-10-23-20-6-5-17(13-19(20)14-21)18-11-15-3-1-2-4-16(15)12-18/h1-6,11,13,22H,7-10,12,14H2
• InChIKey: WINWRKPRVTYZKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.587868
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1928267
• LogD (pH = 7.4): 2.8108711
• Log P: 3.1397069
• Molar Refractivity: 93.762 cm^3
• Polarizability: 35.94209 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: 3.46
• LOG S: -3.64
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 3