N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide

• ChemBase ID: 339855
• Molecular Formular: C23H24ClN3O2S
• Molecular Mass: 441.97356
• Monoisotopic Mass: 441.1277757
• SMILES: n1c(scc1CNC(=O)CN1Cc2c(OC(C1)C)ccc(c2)Cl)Cc1ccccc1
• Canonical SMILES: O=C(CN1CC(C)Oc2c(C1)cc(Cl)cc2)NCc1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C23H24ClN3O2S/c1-16-12-27(13-18-10-19(24)7-8-21(18)29-16)14-22(28)25-11-20-15-30-23(26-20)9-17-5-3-2-4-6-17/h2-8,10,15-16H,9,11-14H2,1H3,(H,25,28)
• InChIKey: ZAPOYABWZQCZIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide
• IUPAC Traditional name: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
• Synonyms: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-(7-chloro-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.888227
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6064694
• LogD (pH = 7.4): 3.9171011
• Log P: 3.9229252
• Molar Refractivity: 119.5834 cm^3
• Polarizability: 46.48339 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: 4.83
• LOG S: -5.37
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6