1-(2-CYCLOPROPYLETHYL)-3-(1,1-DIOXIDO-2H-1,2,4-BENZOTHIADIAZIN-3-YL)-6-FLUORO-4-HYDROXYQUINOLIN-2(1H
Thuốc Gốc
Small Molecule
CTHH: C21H18FN3O4S
PTK: 427.449
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
427.449
Monoisotopic mass
427.100204974
InChI
InChI=1S/C21H18FN3O4S/c22-13-7-8-16-14(11-13)19(26)18(21(27)25(16)10-9-12-5-6-12)20-23-15-3-1-2-4-17(15)30(28,29)24-20/h1-4,7-8,11-12,26H,5-6,9-10H2,(H,23,24)
InChI Key
InChIKey=QEMCDXCXSVPAAB-UHFFFAOYSA-N
IUPAC Name
3-[1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl]-2H-1$l^{6},2,4-benzothiadiazine-1,1-dione
Traditional IUPAC Name
3-[1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxoquinolin-3-yl]-2H-1$l^{6},2,4-benzothiadiazine-1,1-dione
SMILES
OC1=C(C(=O)N(CCC2CC2)C2=C1C=C(F)C=C2)C1=NC2=CC=CC=C2S(=O)(=O)N1
Độ hòa tan
2.05e-02 g/l
logP
2.34
logS
-4.3
pKa (strongest acidic)
5.74
pKa (Strongest Basic)
-2.2
PSA
99.07 Å2
Refractivity
111.02 m3·mol-1
Polarizability
42.6 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
5
H Bond Donor Count
2
Physiological Charge
-1
Number of Rings
5
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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