8-(1-ethyl-1H-1,2,4-triazol-5-yl)-2-(morpholin-4-yl)-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one

• ChemBase ID: 637781
• Molecular Formular: C15H20N6O2S
• Molecular Mass: 348.4233
• Monoisotopic Mass: 348.13684491
• SMILES: c12C(c3ncnn3CC)CC(=O)NCc2nc(s1)N1CCOCC1
• Canonical SMILES: CCn1ncnc1C1CC(=O)NCc2c1sc(n2)N1CCOCC1
• InChI: InChI=1S/C15H20N6O2S/c1-2-21-14(17-9-18-21)10-7-12(22)16-8-11-13(10)24-15(19-11)20-3-5-23-6-4-20/h9-10H,2-8H2,1H3,(H,16,22)
• InChIKey: WIPVCSHJBXBHJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(1-ethyl-1H-1,2,4-triazol-5-yl)-2-(morpholin-4-yl)-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• IUPAC Traditional name: 8-(2-ethyl-1,2,4-triazol-3-yl)-2-(morpholin-4-yl)-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• Synonyms: 8-(1-ethyl-1H-1,2,4-triazol-5-yl)-2-morpholin-4-yl-4,5,7,8-tetrahydro-6H-[1,3]thiazolo[4,5-c]azepin-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.485563
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.3103402
• LogD (pH = 7.4): 0.31056696
• Log P: 0.31057018
• Molar Refractivity: 101.6078 cm^3
• Polarizability: 33.65964 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.75
• LOG S: -2.41
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 3