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

• ChemBase ID: 698514
• Molecular Formular: C15H17N3OS
• Molecular Mass: 287.37998
• Monoisotopic Mass: 287.10923318
• SMILES: c12c(nc(s1)N)CNC(=O)CC2c1cc(c(cc1)C)C
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccc(c(c1)C)C)sc(n2)N
• InChI: InChI=1S/C15H17N3OS/c1-8-3-4-10(5-9(8)2)11-6-13(19)17-7-12-14(11)20-15(16)18-12/h3-5,11H,6-7H2,1-2H3,(H2,16,18)(H,17,19)
• InChIKey: LMJIQAVAFWSKKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.986937
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3834326
• LogD (pH = 7.4): 2.3990147
• Log P: 2.3992176
• Molar Refractivity: 80.6871 cm^3
• Polarizability: 30.206799 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.4
• LOG S: -2.49
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 1