7-(1,3-benzothiazol-2-yl)-4-[(2,6-difluorophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 382047
• Molecular Formular: C23H18F2N2O2S
• Molecular Mass: 424.4630264
• Monoisotopic Mass: 424.10570527
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(Cc1c(F)cccc1F)C2
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1c(F)cccc1F)c1nc2c(s1)cccc2
• InChI: InChI=1S/C23H18F2N2O2S/c24-17-4-3-5-18(25)16(17)13-27-8-9-29-22-15(12-27)10-14(11-20(22)28)23-26-19-6-1-2-7-21(19)30-23/h1-7,10-11,28H,8-9,12-13H2
• InChIKey: HMLMUQFWZUJVDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1,3-benzothiazol-2-yl)-4-[(2,6-difluorophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(1,3-benzothiazol-2-yl)-4-[(2,6-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(1,3-benzothiazol-2-yl)-4-(2,6-difluorobenzyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.312131
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.2300963
• LogD (pH = 7.4): 5.447761
• Log P: 5.456754
• Molar Refractivity: 122.2935 cm^3
• Polarizability: 44.232594 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.35
• LOG S: -5.38
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 3