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

• ChemBase ID: 698661
• Molecular Formular: C23H30N2O2
• Molecular Mass: 366.4965
• Monoisotopic Mass: 366.23072821
• SMILES: c12c(c(cc(c2)c2c(C)cccc2)O)OCCN(C1)C1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)N1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C23H30N2O2/c1-3-24-10-8-20(9-11-24)25-12-13-27-23-19(16-25)14-18(15-22(23)26)21-7-5-4-6-17(21)2/h4-7,14-15,20,26H,3,8-13,16H2,1-2H3
• InChIKey: NXTVUHJTJUDDLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.838733
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.40605515
• LogD (pH = 7.4): 1.8470174
• Log P: 3.2356584
• Molar Refractivity: 111.4529 cm^3
• Polarizability: 44.39051 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.99
• LOG S: -4.27
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 3