4-[2-(dimethylamino)-6-oxo-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-8-yl]benzoic acid

• ChemBase ID: 774775
• Molecular Formular: C16H17N3O3S
• Molecular Mass: 331.38948
• Monoisotopic Mass: 331.09906242
• SMILES: c1(sc2c(n1)CNC(=O)CC2c1ccc(C(=O)O)cc1)N(C)C
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccc(cc1)C(=O)O)sc(n2)N(C)C
• InChI: InChI=1S/C16H17N3O3S/c1-19(2)16-18-12-8-17-13(20)7-11(14(12)23-16)9-3-5-10(6-4-9)15(21)22/h3-6,11H,7-8H2,1-2H3,(H,17,20)(H,21,22)
• InChIKey: DZZWWQRCFZFBGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(dimethylamino)-6-oxo-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-8-yl]benzoic acid
• IUPAC Traditional name: 4-[2-(dimethylamino)-6-oxo-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-8-yl]benzoic acid
• Synonyms: 4-[2-(dimethylamino)-6-oxo-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-c]azepin-8-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0722165
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.521061
• LogD (pH = 7.4): -1.1527146
• Log P: 1.8707764
• Molar Refractivity: 87.5891 cm^3
• Polarizability: 32.7473 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.21
• LOG S: -2.65
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 3