3-(3,5-Dibromo-4-Hydroxy-Benzoyl)-2-Ethyl-Benzofuran-6-Sulfonic Acid (4-Sulfamoyl-Phenyl)-Amide
Thuốc Gốc
Small Molecule
CTHH: C23H18Br2N2O7S2
PTK: 658.336
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
658.336
Monoisotopic mass
655.892217614
InChI
InChI=1S/C23H18Br2N2O7S2/c1-2-19-21(22(28)12-9-17(24)23(29)18(25)10-12)16-8-7-15(11-20(16)34-19)36(32,33)27-13-3-5-14(6-4-13)35(26,30)31/h3-11,27,29H,2H2,1H3,(H2,26,30,31)
InChI Key
InChIKey=VSYGXLAJQDAWCZ-UHFFFAOYSA-N
IUPAC Name
3-[(3,5-dibromo-4-hydroxyphenyl)carbonyl]-2-ethyl-N-(4-sulfamoylphenyl)-1-benzofuran-6-sulfonamide
Traditional IUPAC Name
3-[(3,5-dibromo-4-hydroxyphenyl)carbonyl]-2-ethyl-N-(4-sulfamoylphenyl)-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(N)(=O)=O
Độ hòa tan
1.37e-02 g/l
logP
4.64
logS
-4.7
pKa (strongest acidic)
5.11
pKa (Strongest Basic)
-4.5
PSA
156.77 Å2
Refractivity
141.36 m3·mol-1
Polarizability
58.48 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
6
H Bond Donor Count
3
Physiological Charge
-1
Number of Rings
4
Bioavailability
1
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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