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

• ChemBase ID: 489558
• Molecular Formular: C19H18N2O4S
• Molecular Mass: 370.42222
• Monoisotopic Mass: 370.09872807
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H18N2O4S/c22-15-10-12(19-20-14-3-1-2-4-16(14)26-19)9-13-11-21(6-5-17(23)24)7-8-25-18(13)15/h1-4,9-10,22H,5-8,11H2,(H,23,24)
• InChIKey: QTDBBEALWMGAHJ-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]propanoic acid
• IUPAC Traditional name: 3-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoic acid
• Synonyms: 3-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5355735
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.569663
• LogD (pH = 7.4): 0.24053082
• Log P: 0.56595886
• Molar Refractivity: 108.0321 cm^3
• Polarizability: 39.530216 Å^3
• Polar Surface Area: 82.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.29
• LOG S: -6.78
• Polar Surface Area: 82.89 Å^2
• Rotatable Bonds: 4