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

• ChemBase ID: 500054
• Molecular Formular: C20H18ClN3O2
• Molecular Mass: 367.82882
• Monoisotopic Mass: 367.10875451
• SMILES: c1(N2Cc3c(c(cc(c3)c3cc(Cl)ccc3)O)OCC2)nc(ccn1)C
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)c1nccc(n1)C
• InChI: InChI=1S/C20H18ClN3O2/c1-13-5-6-22-20(23-13)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: STGQNMSHMVKJOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.640611
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.2954826
• LogD (pH = 7.4): 4.3082485
• Log P: 4.310917
• Molar Refractivity: 102.7171 cm^3
• Polarizability: 39.91147 Å^3
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.29
• LOG S: -5.55
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 2