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

• ChemBase ID: 697505
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: c12c(c(cc(c2)c2c(C)cccc2)O)OCCN(C1)C1CCNCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C1CCNCC1)c1ccccc1C
• InChI: InChI=1S/C21H26N2O2/c1-15-4-2-3-5-19(15)16-12-17-14-23(18-6-8-22-9-7-18)10-11-25-21(17)20(24)13-16/h2-5,12-13,18,22,24H,6-11,14H2,1H3
• InChIKey: SBJOQNSGACZOOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.54475
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1753777
• LogD (pH = 7.4): 0.42559284
• Log P: 2.2579222
• Molar Refractivity: 101.4096 cm^3
• Polarizability: 40.69728 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.06
• LOG S: -3.27
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 2