propan-2-yl 2-(4-{2-amino-6-oxo-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-8-yl}phenoxy)acetate

• ChemBase ID: 361910
• Molecular Formular: C18H21N3O4S
• Molecular Mass: 375.44204
• Monoisotopic Mass: 375.12527717
• SMILES: c12c(nc(s1)N)CNC(=O)CC2c1ccc(OCC(=O)OC(C)C)cc1
• Canonical SMILES: CC(OC(=O)COc1ccc(cc1)C1CC(=O)NCc2c1sc(n2)N)C
• InChI: InChI=1S/C18H21N3O4S/c1-10(2)25-16(23)9-24-12-5-3-11(4-6-12)13-7-15(22)20-8-14-17(13)26-18(19)21-14/h3-6,10,13H,7-9H2,1-2H3,(H2,19,21)(H,20,22)
• InChIKey: IYZOQVJKEQBYJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-(4-{2-amino-6-oxo-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-8-yl}phenoxy)acetate
• IUPAC Traditional name: isopropyl 2-(4-{2-amino-6-oxo-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-8-yl}phenoxy)acetate
• Synonyms: isopropyl [4-(2-amino-6-oxo-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-c]azepin-8-yl)phenoxy]acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.570954
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5961789
• LogD (pH = 7.4): 1.6117609
• Log P: 1.6119639
• Molar Refractivity: 97.089 cm^3
• Polarizability: 37.394398 Å^3
• Polar Surface Area: 103.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.04
• LOG S: -2.83
• Polar Surface Area: 103.54 Å^2
• Rotatable Bonds: 6