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

• ChemBase ID: 316061
• Molecular Formular: C19H20N2O4S
• Molecular Mass: 372.4381
• Monoisotopic Mass: 372.11437813
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)C(CO)CO
• Canonical SMILES: OCC(N1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2)CO
• InChI: InChI=1S/C19H20N2O4S/c22-10-14(11-23)21-5-6-25-18-13(9-21)7-12(8-16(18)24)19-20-15-3-1-2-4-17(15)26-19/h1-4,7-8,14,22-24H,5-6,9-11H2
• InChIKey: ZSKWAPQSTPDADM-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]propane-1,3-diol
• IUPAC Traditional name: 2-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propane-1,3-diol
• Synonyms: 2-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]propane-1,3-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.312801
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.190919
• LogD (pH = 7.4): 2.0811543
• Log P: 2.1264403
• Molar Refractivity: 109.5029 cm^3
• Polarizability: 40.257244 Å^3
• Polar Surface Area: 86.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 3.44
• LOG S: -3.85
• Polar Surface Area: 86.05 Å^2
• Rotatable Bonds: 4