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

• ChemBase ID: 688007
• Molecular Formular: C20H20N2O4S
• Molecular Mass: 384.4488
• Monoisotopic Mass: 384.11437813
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)C(C(=O)O)CC
• Canonical SMILES: CCC(N1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2)C(=O)O
• InChI: InChI=1S/C20H20N2O4S/c1-2-15(20(24)25)22-7-8-26-18-13(11-22)9-12(10-16(18)23)19-21-14-5-3-4-6-17(14)27-19/h3-6,9-10,15,23H,2,7-8,11H2,1H3,(H,24,25)
• InChIKey: PKSOEMKBZRWRNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 1.3675504
• Molar Refractivity: 112.3506 cm^3
• Polarizability: 41.370747 Å^3
• Polar Surface Area: 82.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 1.358947
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.3666478
• LogD (pH = 7.4): 1.2404233

供应商提供(Chembridge)

• Log P: 4.15
• LOG S: -7.62
• Polar Surface Area: 82.89 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 2