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

• ChemBase ID: 314502
• Molecular Formular: C25H24N2O2S
• Molecular Mass: 416.53526
• Monoisotopic Mass: 416.15584902
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)CC(c1ccccc1)C
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)CC(c1ccccc1)C)c1nc2c(s1)cccc2
• InChI: InChI=1S/C25H24N2O2S/c1-17(18-7-3-2-4-8-18)15-27-11-12-29-24-20(16-27)13-19(14-22(24)28)25-26-21-9-5-6-10-23(21)30-25/h2-10,13-14,17,28H,11-12,15-16H2,1H3
• InChIKey: FEIRWQIDRZYOKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.339158
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4050503
• LogD (pH = 7.4): 5.156361
• Log P: 5.6123514
• Molar Refractivity: 131.0873 cm^3
• Polarizability: 48.586636 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.99
• LOG S: -5.41
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 4