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

• ChemBase ID: 373306
• Molecular Formular: C21H22N2O3S
• Molecular Mass: 382.47598
• Monoisotopic Mass: 382.13511357
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C(=O)C(C)(C)C)C2
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)C(C)(C)C)c1nc2c(s1)cccc2
• InChI: InChI=1S/C21H22N2O3S/c1-21(2,3)20(25)23-8-9-26-18-14(12-23)10-13(11-16(18)24)19-22-15-6-4-5-7-17(15)27-19/h4-7,10-11,24H,8-9,12H2,1-3H3
• InChIKey: QRBWGDYXLCXBLU-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]-2,2-dimethylpropan-1-one
• IUPAC Traditional name: 1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2,2-dimethylpropan-1-one
• Synonyms: 7-(1,3-benzothiazol-2-yl)-4-(2,2-dimethylpropanoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.310692
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.473096
• LogD (pH = 7.4): 4.468043
• Log P: 4.473308
• Molar Refractivity: 115.2217 cm^3
• Polarizability: 42.385124 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.18
• LOG S: -5.56
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 2