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208848-19-5

Basic Information
CAS No.: 208848-19-5
Name: Freselestat
Molecular Structure:
Molecular Structure of 208848-19-5 (Freselestat)
Formula: C23H28N6O4
Molecular Weight: 452.51
Synonyms: 2-(5-Amino-6-oxo-2-phenylpyrimidin-1(6H)-yl)-N-((1RS)-1-(5-tertbutyl-1,3,4-oxadiazol-2-yl)-3-methyl-1-oxobutan-2-yl)acetamide;2-(5-Amino-6-oxo-2-phenyl-pyrimidin-1-yl)-N-[3-methyl-1-oxo-1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)butan-2-yl]acetamide;ONO-6818;Freselestat [INN];
Density: 1.32 g/cm3
PSA: 146.00000
LogP: 3.16880
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Specification

The Freselestat, with the CAS registry number 208848-19-5, is also known as 2-(5-Amino-6-oxo-2-phenylpyrimidin-1(6H)-yl)-N-((1RS)-1-(5-tertbutyl-1,3,4-oxadiazol-2-yl)-3-methyl-1-oxobutan-2-yl)acetamide. This chemical's molecular formula is C23H28N6O4 and molecular weight is 452.51. What's more, its systematic name is 2-(5-amino-6-oxo-2-phenylpyrimidin-1(6H)-yl)-N-[1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-3-methyl-1-oxobutan-2-yl]acetamide. Its classification codes are: (1)Elastase Inhibitor; (2)Treatment of COPD. 

Physical properties of Freselestat are: (1)ACD/LogP: 1.19; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 1.18; (4)ACD/LogD (pH 7.4): 1.18; (5)ACD/BCF (pH 5.5): 4.68; (6)ACD/BCF (pH 7.4): 4.68; (7)ACD/KOC (pH 5.5): 104.97; (8)ACD/KOC (pH 7.4): 105.05; (9)#H bond acceptors: 10; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 112.21 Å2; (13)Index of Refraction: 1.633; (14)Molar Refractivity: 122.53 cm3; (15)Molar Volume: 342.7 cm3; (16)Polarizability: 48.57×10-24cm3; (17)Surface Tension: 50.1 dyne/cm; (18)Density: 1.32 g/cm3.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1nnc(o1)C(C)(C)C)C(NC(=O)CN2C(=N/C=C(/N)C2=O)\c3ccccc3)C(C)C
(2)InChI: InChI=1S/C23H28N6O4/c1-13(2)17(18(31)20-27-28-22(33-20)23(3,4)5)26-16(30)12-29-19(14-9-7-6-8-10-14)25-11-15(24)21(29)32/h6-11,13,17H,12,24H2,1-5H3,(H,26,30)
(3)InChIKey: YSIHYROEMJSOAS-UHFFFAOYSA-N