7-(3-chlorophenyl)-4-(3-methylpyrazin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 474079
• Molecular Formular: C20H18ClN3O2
• Molecular Mass: 367.82882
• Monoisotopic Mass: 367.10875451
• SMILES: N1(c2nccnc2C)Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)c1nccnc1C
• InChI: InChI=1S/C20H18ClN3O2/c1-13-20(23-6-5-22-13)24-7-8-26-19-16(12-24)9-15(11-18(19)25)14-3-2-4-17(21)10-14/h2-6,9-11,25H,7-8,12H2,1H3
• InChIKey: UHAYLTINKARVRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 102.1065 cm^3
• Polarizability: 39.90996 Å^3
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 9.640756
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.714555
• LogD (pH = 7.4): 3.7122815
• Log P: 3.714754

供应商提供(Chembridge)

• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 1
• Log P: 3.52
• LOG S: -4.89