methyl 3-[2-(morpholin-4-yl)-6-oxo-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-8-yl]benzoate

• ChemBase ID: 583569
• Molecular Formular: C19H21N3O4S
• Molecular Mass: 387.45274
• Monoisotopic Mass: 387.12527717
• SMILES: c1(sc2c(n1)CNC(=O)CC2c1cc(C(=O)OC)ccc1)N1CCOCC1
• Canonical SMILES: COC(=O)c1cccc(c1)C1CC(=O)NCc2c1sc(n2)N1CCOCC1
• InChI: InChI=1S/C19H21N3O4S/c1-25-18(24)13-4-2-3-12(9-13)14-10-16(23)20-11-15-17(14)27-19(21-15)22-5-7-26-8-6-22/h2-4,9,14H,5-8,10-11H2,1H3,(H,20,23)
• InChIKey: YAVGSYNIGSOPPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.558272
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.094143
• LogD (pH = 7.4): 2.0943186
• Log P: 2.094321
• Molar Refractivity: 101.4327 cm^3
• Polarizability: 38.498642 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.09
• LOG S: -2.95
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 4