7-(3-chlorophenyl)-4-(pyridin-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 345971
• Molecular Formular: C21H19ClN2O2
• Molecular Mass: 366.84076
• Monoisotopic Mass: 366.11350554
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)Cc1ncccc1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)Cc1ccccn1
• InChI: InChI=1S/C21H19ClN2O2/c22-18-5-3-4-15(11-18)16-10-17-13-24(14-19-6-1-2-7-23-19)8-9-26-21(17)20(25)12-16/h1-7,10-12,25H,8-9,13-14H2
• InChIKey: ZUVNCZUGTITDKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.64213
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5134113
• LogD (pH = 7.4): 4.1025004
• Log P: 4.1214237
• Molar Refractivity: 102.9503 cm^3
• Polarizability: 41.28029 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: 3.99
• LOG S: -4.4
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 3