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

• ChemBase ID: 383351
• Molecular Formular: C25H21N3O2S
• Molecular Mass: 427.51814
• Monoisotopic Mass: 427.13544793
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)Cc1[nH]c2c(c1)cccc2
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1cc2c([nH]1)cccc2)c1nc2c(s1)cccc2
• InChI: InChI=1S/C25H21N3O2S/c29-22-13-17(25-27-21-7-3-4-8-23(21)31-25)11-18-14-28(9-10-30-24(18)22)15-19-12-16-5-1-2-6-20(16)26-19/h1-8,11-13,26,29H,9-10,14-15H2
• InChIKey: TZFTZHPRSUQDQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.3129225
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.198199
• LogD (pH = 7.4): 5.138853
• Log P: 5.1901135
• Molar Refractivity: 132.8247 cm^3
• Polarizability: 50.20625 Å^3
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 5.06
• LOG S: -5.72
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 3