1-[7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(pyridin-2-ylsulfanyl)ethan-1-one

• ChemBase ID: 403234
• Molecular Formular: C27H25N3O4S2
• Molecular Mass: 519.6351
• Monoisotopic Mass: 519.1286483
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)OC1CCOC1)OCCN(C(=O)CSc1ncccc1)C2
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2OC1COCC1)c1nc2c(s1)cccc2)CSc1ccccn1
• InChI: InChI=1S/C27H25N3O4S2/c31-25(17-35-24-7-3-4-9-28-24)30-10-12-33-26-19(15-30)13-18(14-22(26)34-20-8-11-32-16-20)27-29-21-5-1-2-6-23(21)36-27/h1-7,9,13-14,20H,8,10-12,15-17H2
• InChIKey: ZORTVBDWBKPHTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(pyridin-2-ylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-[7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(pyridin-2-ylsulfanyl)ethanone
• Synonyms: 7-(1,3-benzothiazol-2-yl)-4-[(2-pyridinylthio)acetyl]-9-(tetrahydro-3-furanyloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.719303
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.0861435
• LogD (pH = 7.4): 4.0890975
• Log P: 4.089135
• Molar Refractivity: 150.1737 cm^3
• Polarizability: 56.01858 Å^3
• Polar Surface Area: 73.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.03
• LOG S: -5.71
• Polar Surface Area: 73.78 Å^2
• Rotatable Bonds: 6