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

• ChemBase ID: 571174
• Molecular Formular: C19H15N3O2S2
• Molecular Mass: 381.4713
• Monoisotopic Mass: 381.06056874
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(c1nccs1)C2
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)c1nccs1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H15N3O2S2/c23-15-10-12(18-21-14-3-1-2-4-16(14)26-18)9-13-11-22(6-7-24-17(13)15)19-20-5-8-25-19/h1-5,8-10,23H,6-7,11H2
• InChIKey: KOUTUGACRZPXGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.310741
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.679188
• LogD (pH = 7.4): 4.675755
• Log P: 4.6810403
• Molar Refractivity: 112.4283 cm^3
• Polarizability: 40.46689 Å^3
• Polar Surface Area: 58.48 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: 3.53
• LOG S: -5.0
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 2