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

• ChemBase ID: 425375
• Molecular Formular: C19H19N3O3S
• Molecular Mass: 369.43746
• Monoisotopic Mass: 369.11471248
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)CCC(=O)N
• Canonical SMILES: NC(=O)CCN1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H19N3O3S/c20-17(24)5-6-22-7-8-25-18-13(11-22)9-12(10-15(18)23)19-21-14-3-1-2-4-16(14)26-19/h1-4,9-10,23H,5-8,11H2,(H2,20,24)
• InChIKey: LMJOOYNARDSDNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.315303
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.82790095
• LogD (pH = 7.4): 2.198284
• Log P: 2.3549306
• Molar Refractivity: 109.8543 cm^3
• Polarizability: 40.22661 Å^3
• Polar Surface Area: 88.68 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: 1.87
• LOG S: -3.49
• Polar Surface Area: 88.68 Å^2
• Rotatable Bonds: 4