3-(3,5-Dibromo-4-Hydroxy-Benzoyl)-2-Ethyl-Benzofuran-6-Sulfonic Acid [4-(Thiazol-2-Ylsulfamoyl)-Phen
Thuốc Gốc
Small Molecule
CTHH: C26H19Br2N3O7S3
PTK: 741.448
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C26H19Br2N3O7S3
Phân tử khối
741.448
Monoisotopic mass
738.875187341
InChI
InChI=1S/C26H19Br2N3O7S3/c1-2-21-23(24(32)14-11-19(27)25(33)20(28)12-14)18-8-7-17(13-22(18)38-21)41(36,37)30-15-3-5-16(6-4-15)40(34,35)31-26-29-9-10-39-26/h3-13,30,33H,2H2,1H3,(H,29,31)
InChI Key
InChIKey=SXKBTDJJEQQEGE-UHFFFAOYSA-N
IUPAC Name
3-[(3,5-dibromo-4-hydroxyphenyl)carbonyl]-2-ethyl-N-{4-[(1,3-thiazol-2-yl)sulfamoyl]phenyl}-1-benzofuran-6-sulfonamide
Traditional IUPAC Name
3-[(3,5-dibromo-4-hydroxyphenyl)carbonyl]-2-ethyl-N-{4-[(1,3-thiazol-2-yl)sulfamoyl]phenyl}-1-benzofuran-6-sulfonamide
SMILES
CCC1=C(C(=O)C2=CC(Br)=C(O)C(Br)=C2)C2=C(O1)C=C(C=C2)S(=O)(=O)NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CS1
Độ hòa tan
6.55e-03 g/l
logP
5.87
logS
-5
pKa (strongest acidic)
5.1
pKa (Strongest Basic)
0.59
PSA
155.67 Å2
Refractivity
160.72 m3·mol-1
Polarizability
63.83 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
7
H Bond Donor Count
3
Physiological Charge
-2
Number of Rings
5
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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