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

• ChemBase ID: 725281
• Molecular Formular: C16H19N3O2S
• Molecular Mass: 317.40596
• Monoisotopic Mass: 317.11979786
• SMILES: c12c(nc(s2)N)CNC(=O)CC1c1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(cc1C)C1CC(=O)NCc2c1sc(n2)N
• InChI: InChI=1S/C16H19N3O2S/c1-8-5-13(21-3)9(2)4-10(8)11-6-14(20)18-7-12-15(11)22-16(17)19-12/h4-5,11H,6-7H2,1-3H3,(H2,17,19)(H,18,20)
• InChIKey: DDYRSNWBHNARLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.827153
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2257648
• LogD (pH = 7.4): 2.2413435
• Log P: 2.2415462
• Molar Refractivity: 87.1503 cm^3
• Polarizability: 32.742302 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.32
• LOG S: -2.64
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 2