2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase ID: 773359
• Molecular Formular: C25H23N3O2S2
• Molecular Mass: 461.59902
• Monoisotopic Mass: 461.12316899
• SMILES: c1(nc(cs1)CNC(=O)CN1Cc2c(OC(C1)c1ccccc1)cccc2)c1sccc1
• Canonical SMILES: O=C(CN1CC(Oc2c(C1)cccc2)c1ccccc1)NCc1csc(n1)c1cccs1
• InChI: InChI=1S/C25H23N3O2S2/c29-24(26-13-20-17-32-25(27-20)23-11-6-12-31-23)16-28-14-19-9-4-5-10-21(19)30-22(15-28)18-7-2-1-3-8-18/h1-12,17,22H,13-16H2,(H,26,29)
• InChIKey: REYVNUWKBZDOAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC Traditional name: 2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• Synonyms: 2-(2-phenyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.484149
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3783484
• LogD (pH = 7.4): 4.463975
• Log P: 4.5310593
• Molar Refractivity: 137.4715 cm^3
• Polarizability: 49.96132 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.98
• LOG S: -6.12
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6