4-(2,5-dimethylpyrimidin-4-yl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 645431
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: c1(N2Cc3c(c(cc(c3)c3c(C)cccc3)O)OCC2)nc(ncc1C)C
• Canonical SMILES: Cc1ncc(c(n1)N1CCOc2c(C1)cc(cc2O)c1ccccc1C)C
• InChI: InChI=1S/C22H23N3O2/c1-14-6-4-5-7-19(14)17-10-18-13-25(8-9-27-21(18)20(26)11-17)22-15(2)12-23-16(3)24-22/h4-7,10-12,26H,8-9,13H2,1-3H3
• InChIKey: AKWTYIRPKGBJNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.644501
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.4671807
• LogD (pH = 7.4): 5.095137
• Log P: 5.116851
• Molar Refractivity: 108.3951 cm^3
• Polarizability: 41.59683 Å^3
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.44
• LOG S: -4.77
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 2