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

• ChemBase ID: 789840
• Molecular Formular: C18H18N2O2S
• Molecular Mass: 326.41272
• Monoisotopic Mass: 326.10889883
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)CC
• Canonical SMILES: CCN1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C18H18N2O2S/c1-2-20-7-8-22-17-13(11-20)9-12(10-15(17)21)18-19-14-5-3-4-6-16(14)23-18/h3-6,9-10,21H,2,7-8,11H2,1H3
• InChIKey: HZYWZDXIDBVOGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.314538
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3905299
• LogD (pH = 7.4): 3.6787944
• Log P: 3.8036852
• Molar Refractivity: 101.9967 cm^3
• Polarizability: 37.194454 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.96
• LOG S: -3.95
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 2