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

• ChemBase ID: 431969
• Molecular Formular: C20H21N3O3S
• Molecular Mass: 383.46404
• Monoisotopic Mass: 383.13036255
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)CCNC(=O)C
• Canonical SMILES: CC(=O)NCCN1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C20H21N3O3S/c1-13(24)21-6-7-23-8-9-26-19-15(12-23)10-14(11-17(19)25)20-22-16-4-2-3-5-18(16)27-20/h2-5,10-11,25H,6-9,12H2,1H3,(H,21,24)
• InChIKey: ILRMTZZFOROBSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.312471
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7824976
• LogD (pH = 7.4): 2.4427986
• Log P: 2.46874
• Molar Refractivity: 114.6417 cm^3
• Polarizability: 42.068794 Å^3
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.29
• LOG S: -3.95
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 4