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

• ChemBase ID: 666217
• Molecular Formular: C15H18N4O2S
• Molecular Mass: 318.39402
• Monoisotopic Mass: 318.11504684
• SMILES: n1c(scc1CNC(=O)CN1Cc2c(OCC1)cccc2)N
• Canonical SMILES: O=C(CN1CCOc2c(C1)cccc2)NCc1csc(n1)N
• InChI: InChI=1S/C15H18N4O2S/c16-15-18-12(10-22-15)7-17-14(20)9-19-5-6-21-13-4-2-1-3-11(13)8-19/h1-4,10H,5-9H2,(H2,16,18)(H,17,20)
• InChIKey: MLHPBHXXGLJXHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.348931
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.0957942
• LogD (pH = 7.4): 0.7793425
• Log P: 0.80022496
• Molar Refractivity: 85.3709 cm^3
• Polarizability: 32.585716 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.0
• LOG S: -1.76
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 4