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

• ChemBase ID: 741713
• Molecular Formular: C20H18N2O4S
• Molecular Mass: 382.43292
• Monoisotopic Mass: 382.09872807
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C(=O)C(=O)CC)C2
• Canonical SMILES: CCC(=O)C(=O)N1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C20H18N2O4S/c1-2-15(23)20(25)22-7-8-26-18-13(11-22)9-12(10-16(18)24)19-21-14-5-3-4-6-17(14)27-19/h3-6,9-10,24H,2,7-8,11H2,1H3
• InChIKey: PZEDDNXAANXZJY-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]butane-1,2-dione
• IUPAC Traditional name: 1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]butane-1,2-dione
• Synonyms: 1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-1-oxobutan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.310657
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6633153
• LogD (pH = 7.4): 3.6582615
• Log P: 3.663527
• Molar Refractivity: 111.4922 cm^3
• Polarizability: 40.617054 Å^3
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.37
• LOG S: -4.01
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 3