1-{4-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 332508
• Molecular Formular: C23H25N3O3S
• Molecular Mass: 423.5279
• Monoisotopic Mass: 423.16166268
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)C1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)N1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C23H25N3O3S/c1-15(27)25-8-6-18(7-9-25)26-10-11-29-22-17(14-26)12-16(13-20(22)28)23-24-19-4-2-3-5-21(19)30-23/h2-5,12-13,18,28H,6-11,14H2,1H3
• InChIKey: APMNXJULRCSLBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidin-1-yl}ethanone
• Synonyms: 4-(1-acetyl-4-piperidinyl)-7-(1,3-benzothiazol-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.317024
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.99047977
• LogD (pH = 7.4): 2.4788845
• Log P: 2.7005777
• Molar Refractivity: 126.9704 cm^3
• Polarizability: 46.866333 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.06
• LOG S: -3.62
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 2