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

• ChemBase ID: 863820
• Molecular Formular: C17H19ClN4O3
• Molecular Mass: 362.81076
• Monoisotopic Mass: 362.11456817
• SMILES: c12c(c(cc(c1)c1ncc(cc1)Cl)O)OCCN(C2)CCNC(=O)N
• Canonical SMILES: NC(=O)NCCN1CCOc2c(C1)cc(cc2O)c1ccc(cn1)Cl
• InChI: InChI=1S/C17H19ClN4O3/c18-13-1-2-14(21-9-13)11-7-12-10-22(4-3-20-17(19)24)5-6-25-16(12)15(23)8-11/h1-2,7-9,23H,3-6,10H2,(H3,19,20,24)
• InChIKey: LVORYSGIVWJSFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.456185
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.4211972
• LogD (pH = 7.4): 1.3425013
• Log P: 1.3896463
• Molar Refractivity: 94.5582 cm^3
• Polarizability: 37.7358 Å^3
• Polar Surface Area: 100.71 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: 0.74
• LOG S: -2.48
• Polar Surface Area: 100.71 Å^2
• Rotatable Bonds: 4