7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-4-[4-(trifluoromethyl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 437927
• Molecular Formular: C28H23F3N2O4S
• Molecular Mass: 540.5534296
• Monoisotopic Mass: 540.13306289
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)OC1CCOC1)OCCN(C(=O)c1ccc(C(F)(F)F)cc1)C2
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2OC1COCC1)c1nc2c(s1)cccc2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C28H23F3N2O4S/c29-28(30,31)20-7-5-17(6-8-20)27(34)33-10-12-36-25-19(15-33)13-18(14-23(25)37-21-9-11-35-16-21)26-32-22-3-1-2-4-24(22)38-26/h1-8,13-14,21H,9-12,15-16H2
• InChIKey: BFQBXNNWDRCLLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-4-[4-(trifluoromethyl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-4-[4-(trifluoromethyl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-(1,3-benzothiazol-2-yl)-9-(tetrahydro-3-furanyloxy)-4-[4-(trifluoromethyl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.45277
• LogD (pH = 7.4): 5.4529133
• Log P: 5.4529147
• Molar Refractivity: 146.2559 cm^3
• Polarizability: 52.792717 Å^3
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 5.75
• LOG S: -7.29
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 4