4-(2-phenylethyl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 553245
• Molecular Formular: C22H22N2O2
• Molecular Mass: 346.42228
• Monoisotopic Mass: 346.16812795
• SMILES: c12c(c(cc(c1)c1cnccc1)O)OCCN(C2)CCc1ccccc1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)CCc1ccccc1)c1cccnc1
• InChI: InChI=1S/C22H22N2O2/c25-21-14-19(18-7-4-9-23-15-18)13-20-16-24(11-12-26-22(20)21)10-8-17-5-2-1-3-6-17/h1-7,9,13-15,25H,8,10-12,16H2
• InChIKey: UIEQHPZLUUGFRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.622718
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1247368
• LogD (pH = 7.4): 2.9312968
• Log P: 3.5718558
• Molar Refractivity: 103.4227 cm^3
• Polarizability: 41.237568 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: 3.08
• LOG S: -3.35
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 4