7-(3-chlorophenyl)-4-(6-ethylpyrimidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 780360
• Molecular Formular: C21H20ClN3O2
• Molecular Mass: 381.8554
• Monoisotopic Mass: 381.12440458
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)O)OCCN(c2cc(ncn2)CC)C1
• Canonical SMILES: CCc1ncnc(c1)N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C21H20ClN3O2/c1-2-18-11-20(24-13-23-18)25-6-7-27-21-16(12-25)8-15(10-19(21)26)14-4-3-5-17(22)9-14/h3-5,8-11,13,26H,2,6-7,12H2,1H3
• InChIKey: AHOMZSWWXGGYKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3-chlorophenyl)-4-(6-ethylpyrimidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(3-chlorophenyl)-4-(6-ethylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(3-chlorophenyl)-4-(6-ethylpyrimidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.640812
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.4995475
• LogD (pH = 7.4): 4.9154096
• Log P: 4.9271245
• Molar Refractivity: 107.7115 cm^3
• Polarizability: 41.748955 Å^3
• Polar Surface Area: 58.48 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: 3.79
• LOG S: -5.22
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 3