3-(1,1-dioxido-4H-1,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)quinolin-2(1H)-one
Thuốc Gốc
Small Molecule
CTHH: C21H21N3O4S
PTK: 411.474
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
411.474
Monoisotopic mass
411.125276865
InChI
InChI=1S/C21H21N3O4S/c1-13(2)11-12-24-16-9-5-3-7-14(16)19(25)18(21(24)26)20-22-15-8-4-6-10-17(15)29(27,28)23-20/h3-10,13,25H,11-12H2,1-2H3,(H,22,23)
InChI Key
InChIKey=MQFPIRFODWNQIO-UHFFFAOYSA-N
IUPAC Name
3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,2-dihydroquinolin-3-yl]-4H-1$l^{6},2,4-benzothiadiazine-1,1-dione
Traditional IUPAC Name
3-[4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-3-yl]-4H-1$l^{6},2,4-benzothiadiazine-1,1-dione
SMILES
CC(C)CCN1C(=O)C(C2=NS(=O)(=O)C3=CC=CC=C3N2)=C(O)C2=CC=CC=C12
Độ hòa tan
3.92e-02 g/l
logP
2.53
logS
-4
pKa (strongest acidic)
6.46
pKa (Strongest Basic)
0.84
PSA
99.07 Å2
Refractivity
112.18 m3·mol-1
Polarizability
43.27 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
6
H Bond Donor Count
2
Physiological Charge
-1
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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