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

• ChemBase ID: 350889
• Molecular Formular: C23H25N3O2
• Molecular Mass: 375.4635
• Monoisotopic Mass: 375.19467706
• SMILES: N1(c2ncncc2CCC)Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: CCCc1cncnc1N1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C23H25N3O2/c1-3-6-17-13-24-15-25-23(17)26-9-10-28-22-19(14-26)11-18(12-21(22)27)20-8-5-4-7-16(20)2/h4-5,7-8,11-13,15,27H,3,6,9-10,14H2,1-2H3
• InChIKey: NEZVLISCWLFEAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.644398
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.283478
• LogD (pH = 7.4): 5.4028864
• Log P: 5.407154
• Molar Refractivity: 112.9727 cm^3
• Polarizability: 43.52028 Å^3
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.22
• LOG S: -5.54
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 4