7-(5-chloropyridin-2-yl)-4-(2-phenylpropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 379667
• Molecular Formular: C23H23ClN2O2
• Molecular Mass: 394.89392
• Monoisotopic Mass: 394.14480567
• SMILES: c12c(c(cc(c1)c1ncc(cc1)Cl)O)OCCN(C2)CC(c1ccccc1)C
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)CC(c1ccccc1)C
• InChI: InChI=1S/C23H23ClN2O2/c1-16(17-5-3-2-4-6-17)14-26-9-10-28-23-19(15-26)11-18(12-22(23)27)21-8-7-20(24)13-25-21/h2-8,11-13,16,27H,9-10,14-15H2,1H3
• InChIKey: GCFGPHZMOXBKTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.499709
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3407528
• LogD (pH = 7.4): 4.106387
• Log P: 4.860678
• Molar Refractivity: 112.3271 cm^3
• Polarizability: 44.91396 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.19
• LOG S: -4.65
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 4