4-(2-ethylpyrimidine-5-carbonyl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 785018
• Molecular Formular: C21H20N4O3
• Molecular Mass: 376.4085
• Monoisotopic Mass: 376.15354052
• SMILES: N1(C(=O)c2cnc(nc2)CC)Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C21H20N4O3/c1-2-19-23-11-17(12-24-19)21(27)25-6-7-28-20-16(13-25)8-15(9-18(20)26)14-4-3-5-22-10-14/h3-5,8-12,26H,2,6-7,13H2,1H3
• InChIKey: RSNPRHXYQLAYQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-ethylpyrimidine-5-carbonyl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 4-(2-ethylpyrimidine-5-carbonyl)-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 4-[(2-ethylpyrimidin-5-yl)carbonyl]-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.60128
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8926336
• LogD (pH = 7.4): 1.9489745
• Log P: 1.9525068
• Molar Refractivity: 104.9124 cm^3
• Polarizability: 40.693367 Å^3
• Polar Surface Area: 88.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.14
• LOG S: -3.37
• Polar Surface Area: 88.44 Å^2
• Rotatable Bonds: 3