1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-methoxy-2-methylpropan-1-one

• ChemBase ID: 568631
• Molecular Formular: C21H22N2O4S
• Molecular Mass: 398.47538
• Monoisotopic Mass: 398.13002819
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C(=O)C(OC)(C)C)C2
• Canonical SMILES: COC(C(=O)N1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2)(C)C
• InChI: InChI=1S/C21H22N2O4S/c1-21(2,26-3)20(25)23-8-9-27-18-14(12-23)10-13(11-16(18)24)19-22-15-6-4-5-7-17(15)28-19/h4-7,10-11,24H,8-9,12H2,1-3H3
• InChIKey: QWAJUGUTCUZRJE-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]-2-methoxy-2-methylpropan-1-one
• IUPAC Traditional name: 1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methoxy-2-methylpropan-1-one
• Synonyms: 7-(1,3-benzothiazol-2-yl)-4-(2-methoxy-2-methylpropanoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.310688
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5009685
• LogD (pH = 7.4): 3.495915
• Log P: 3.5011802
• Molar Refractivity: 117.1799 cm^3
• Polarizability: 43.075745 Å^3
• Polar Surface Area: 71.89 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: 3.55
• LOG S: -5.14
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 3