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

• ChemBase ID: 598148
• Molecular Formular: C25H24N2O2S
• Molecular Mass: 416.53526
• Monoisotopic Mass: 416.15584902
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)CCCc1ccccc1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)CCCc1ccccc1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C25H24N2O2S/c28-22-16-19(25-26-21-10-4-5-11-23(21)30-25)15-20-17-27(13-14-29-24(20)22)12-6-9-18-7-2-1-3-8-18/h1-5,7-8,10-11,15-16,28H,6,9,12-14,17H2
• InChIKey: IFCYNQJXERAGKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.324011
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8251083
• LogD (pH = 7.4): 5.49049
• Log P: 5.738532
• Molar Refractivity: 131.2167 cm^3
• Polarizability: 48.58829 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.97
• LOG S: -5.93
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 5