7-(1,3-benzothiazol-2-yl)-4-(2,2-difluoroethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 403900
• Molecular Formular: C18H16F2N2O2S
• Molecular Mass: 362.3936464
• Monoisotopic Mass: 362.0900552
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)CC(F)F
• Canonical SMILES: FC(CN1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2)F
• InChI: InChI=1S/C18H16F2N2O2S/c19-16(20)10-22-5-6-24-17-12(9-22)7-11(8-14(17)23)18-21-13-3-1-2-4-15(13)25-18/h1-4,7-8,16,23H,5-6,9-10H2
• InChIKey: AKRBUBMFCFVRPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1,3-benzothiazol-2-yl)-4-(2,2-difluoroethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(1,3-benzothiazol-2-yl)-4-(2,2-difluoroethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(1,3-benzothiazol-2-yl)-4-(2,2-difluoroethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.31209
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9036505
• LogD (pH = 7.4): 3.907845
• Log P: 3.913213
• Molar Refractivity: 101.8085 cm^3
• Polarizability: 36.574398 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.04
• LOG S: -4.28
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 2