1-[7-(1,3-benzothiazol-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase ID: 715327
• Molecular Formular: C28H23N3O3S2
• Molecular Mass: 513.63052
• Monoisotopic Mass: 513.11808361
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)OC)OCCN(C(=O)Cc1nc(sc1)c1ccccc1)C2
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1csc(n1)c1ccccc1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C28H23N3O3S2/c1-33-23-14-19(28-30-22-9-5-6-10-24(22)36-28)13-20-16-31(11-12-34-26(20)23)25(32)15-21-17-35-27(29-21)18-7-3-2-4-8-18/h2-10,13-14,17H,11-12,15-16H2,1H3
• InChIKey: WQCOFOAZQLJZOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-(1,3-benzothiazol-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-[7-(1,3-benzothiazol-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
• Synonyms: 7-(1,3-benzothiazol-2-yl)-9-methoxy-4-[(2-phenyl-1,3-thiazol-4-yl)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.723125
• LogD (pH = 7.4): 5.723415
• Log P: 5.7234187
• Molar Refractivity: 160.6615 cm^3
• Polarizability: 56.419167 Å^3
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.94
• LOG S: -6.98
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 4