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

• ChemBase ID: 551112
• Molecular Formular: C22H28N2O2
• Molecular Mass: 352.46992
• Monoisotopic Mass: 352.21507815
• SMILES: c12c(c(cc(c2)c2c(C)cccc2)O)OCCN(C1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C22H28N2O2/c1-16-5-3-4-6-20(16)17-13-18-15-24(19-7-9-23(2)10-8-19)11-12-26-22(18)21(25)14-17/h3-6,13-14,19,25H,7-12,15H2,1-2H3
• InChIKey: JXUSVGHYZAQDAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.774677
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7115649
• LogD (pH = 7.4): 1.6985612
• Log P: 3.0076616
• Molar Refractivity: 106.7043 cm^3
• Polarizability: 42.543877 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.46
• LOG S: -3.72
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 2