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

• ChemBase ID: 543762
• Molecular Formular: C19H19N3O3S
• Molecular Mass: 369.43746
• Monoisotopic Mass: 369.11471248
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C(=O)CCN)C2
• Canonical SMILES: NCCC(=O)N1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H19N3O3S/c20-6-5-17(24)22-7-8-25-18-13(11-22)9-12(10-15(18)23)19-21-14-3-1-2-4-16(14)26-19/h1-4,9-10,23H,5-8,11,20H2
• InChIKey: GXSMUQAEQDKRPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.528329
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.93993765
• LogD (pH = 7.4): 0.30478325
• Log P: 1.4845705
• Molar Refractivity: 109.5784 cm^3
• Polarizability: 40.226547 Å^3
• Polar Surface Area: 88.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.38
• LOG S: -3.93
• Polar Surface Area: 88.68 Å^2
• Rotatable Bonds: 3