2-amino-8-(2-propoxyphenyl)-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one

• ChemBase ID: 854869
• Molecular Formular: C16H19N3O2S
• Molecular Mass: 317.40596
• Monoisotopic Mass: 317.11979786
• SMILES: c12c(nc(s2)N)CNC(=O)CC1c1c(OCCC)cccc1
• Canonical SMILES: CCCOc1ccccc1C1CC(=O)NCc2c1sc(n2)N
• InChI: InChI=1S/C16H19N3O2S/c1-2-7-21-13-6-4-3-5-10(13)11-8-14(20)18-9-12-15(11)22-16(17)19-12/h3-6,11H,2,7-9H2,1H3,(H2,17,19)(H,18,20)
• InChIKey: OLVGBKSYZXQULO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.776397
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0782807
• LogD (pH = 7.4): 2.0938315
• Log P: 2.0940337
• Molar Refractivity: 86.3405 cm^3
• Polarizability: 32.891735 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.03
• LOG S: -2.39
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 4