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

• ChemBase ID: 856101
• Molecular Formular: C22H24N2O2S
• Molecular Mass: 380.50316
• Monoisotopic Mass: 380.15584902
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)C1CCCCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C1CCCCC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C22H24N2O2S/c25-19-13-15(22-23-18-8-4-5-9-20(18)27-22)12-16-14-24(10-11-26-21(16)19)17-6-2-1-3-7-17/h4-5,8-9,12-13,17,25H,1-3,6-7,10-11,14H2
• InChIKey: RVSYMQKELYDSAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.333825
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.915765
• LogD (pH = 7.4): 4.651608
• Log P: 5.0415573
• Molar Refractivity: 118.2623 cm^3
• Polarizability: 43.83945 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.61
• LOG S: -5.05
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 2