4-(2-hydroxyethyl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 829460
• Molecular Formular: C18H21NO3
• Molecular Mass: 299.36424
• Monoisotopic Mass: 299.15214354
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)CCO
• Canonical SMILES: OCCN1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C18H21NO3/c1-13-4-2-3-5-16(13)14-10-15-12-19(6-8-20)7-9-22-18(15)17(21)11-14/h2-5,10-11,20-21H,6-9,12H2,1H3
• InChIKey: XOEMSZBTFMOXLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.647575
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1173663
• LogD (pH = 7.4): 2.5627666
• Log P: 2.752426
• Molar Refractivity: 87.5455 cm^3
• Polarizability: 34.959072 Å^3
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.65
• LOG S: -2.64
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 3