{3-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-oxopropyl}urea

• ChemBase ID: 362838
• Molecular Formular: C18H20N4O4
• Molecular Mass: 356.3758
• Monoisotopic Mass: 356.14845514
• SMILES: c12c(c(cc(c2)c2cnccc2)O)OCCN(C(=O)CCNC(=O)N)C1
• Canonical SMILES: NC(=O)NCCC(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C18H20N4O4/c19-18(25)21-5-3-16(24)22-6-7-26-17-14(11-22)8-13(9-15(17)23)12-2-1-4-20-10-12/h1-2,4,8-10,23H,3,5-7,11H2,(H3,19,21,25)
• InChIKey: DGGUSMZHPGYHNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-oxopropyl}urea
• IUPAC Traditional name: 3-[9-hydroxy-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-oxopropylurea
• Synonyms: N-[3-(9-hydroxy-7-pyridin-3-yl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-3-oxopropyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.60131
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.32289252
• LogD (pH = 7.4): -0.2670069
• Log P: -0.26348773
• Molar Refractivity: 94.5059 cm^3
• Polarizability: 37.378918 Å^3
• Polar Surface Area: 117.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.51
• LOG S: -2.67
• Polar Surface Area: 117.78 Å^2
• Rotatable Bonds: 4