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

• ChemBase ID: 647354
• Molecular Formular: C21H20ClN3O3
• Molecular Mass: 397.8548
• Monoisotopic Mass: 397.1193192
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)Cc1cnc(nc1)OC
• Canonical SMILES: COc1ncc(cn1)CN1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C21H20ClN3O3/c1-27-21-23-10-14(11-24-21)12-25-5-6-28-20-17(13-25)7-16(9-19(20)26)15-3-2-4-18(22)8-15/h2-4,7-11,26H,5-6,12-13H2,1H3
• InChIKey: YTJIDRIOPYTSRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 3.8334398
• Log P: 3.8552287
• Molar Refractivity: 108.7029 cm^3
• Polarizability: 42.899788 Å^3
• Polar Surface Area: 67.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.6421585
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.1922023

供应商提供(Chembridge)

• Log P: 2.41
• LOG S: -3.15
• Polar Surface Area: 67.71 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 1