4-[(2-chlorophenyl)methyl]-7-(pyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 320141
• Molecular Formular: C21H19ClN2O2
• Molecular Mass: 366.84076
• Monoisotopic Mass: 366.11350554
• SMILES: c12c(c(cc(c1)c1ncccc1)O)OCCN(C2)Cc1c(Cl)cccc1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1ccccc1Cl)c1ccccn1
• InChI: InChI=1S/C21H19ClN2O2/c22-18-6-2-1-5-15(18)13-24-9-10-26-21-17(14-24)11-16(12-20(21)25)19-7-3-4-8-23-19/h1-8,11-12,25H,9-10,13-14H2
• InChIKey: MIHBECZCGZKQTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-chlorophenyl)methyl]-7-(pyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 4-[(2-chlorophenyl)methyl]-7-(pyridin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 4-(2-chlorobenzyl)-7-(2-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.45516
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4558485
• LogD (pH = 7.4): 4.38069
• Log P: 4.425802
• Molar Refractivity: 103.1005 cm^3
• Polarizability: 41.288033 Å^3
• Polar Surface Area: 45.59 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: 4.34
• LOG S: -4.18
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 3