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

• ChemBase ID: 552078
• Molecular Formular: C19H18N2O4S
• Molecular Mass: 370.42222
• Monoisotopic Mass: 370.09872807
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(N1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C19H18N2O4S/c1-11(19(23)24)21-6-7-25-17-13(10-21)8-12(9-15(17)22)18-20-14-4-2-3-5-16(14)26-18/h2-5,8-9,11,22H,6-7,10H2,1H3,(H,23,24)
• InChIKey: PVBOJVNGGKVBGR-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]propanoic acid
• IUPAC Traditional name: 2-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoic acid
• Synonyms: 2-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.316661
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.89887184
• LogD (pH = 7.4): 0.677978
• Log P: 0.9011768
• Molar Refractivity: 107.8266 cm^3
• Polarizability: 39.530212 Å^3
• Polar Surface Area: 82.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.62
• LOG S: -7.06
• Polar Surface Area: 82.89 Å^2
• Rotatable Bonds: 3