1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-ethoxyethan-1-one

• ChemBase ID: 630402
• Molecular Formular: C20H20N2O4S
• Molecular Mass: 384.4488
• Monoisotopic Mass: 384.11437813
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)C(=O)COCC
• Canonical SMILES: CCOCC(=O)N1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C20H20N2O4S/c1-2-25-12-18(24)22-7-8-26-19-14(11-22)9-13(10-16(19)23)20-21-15-5-3-4-6-17(15)27-20/h3-6,9-10,23H,2,7-8,11-12H2,1H3
• InChIKey: NIHWYYAPDIJLNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-ethoxyethan-1-one
• IUPAC Traditional name: 1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-ethoxyethanone
• Synonyms: 7-(1,3-benzothiazol-2-yl)-4-(ethoxyacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.310689
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8562462
• LogD (pH = 7.4): 2.851193
• Log P: 2.856458
• Molar Refractivity: 112.7213 cm^3
• Polarizability: 41.235035 Å^3
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.38
• LOG S: -4.89
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 4