7-(1,1-Dioxo-1h-Benzo[D]Isothiazol-3-Yloxymethyl)-2-(Oxalyl-Amino)-4,7-Dihydro-5h-Thieno[2,3-C]Pyran
Thuốc Gốc
Small Molecule
CTHH: C18H14N2O9S2
PTK: 466.442
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
466.442
Monoisotopic mass
466.014071436
InChI
InChI=1S/C18H14N2O9S2/c21-14(18(24)25)19-16-12(17(22)23)9-5-6-28-10(13(9)30-16)7-29-15-8-3-1-2-4-11(8)31(26,27)20-15/h1-4,10H,5-7H2,(H,19,21)(H,22,23)(H,24,25)/t10-/m0/s1
InChI Key
InChIKey=MDYIGSPVMWSFEZ-JTQLQIEISA-N
IUPAC Name
(7S)-2-(carboxyformamido)-7-{[(1,1-dioxo-1$l^{6},2-benzothiazol-3-yl)oxy]methyl}-4H,5H,7H-thieno[2,3-c]pyran-3-carboxylic acid
Traditional IUPAC Name
(7S)-2-(carboxyformamido)-7-{[(1,1-dioxo-1$l^{6},2-benzothiazol-3-yl)oxy]methyl}-4H,5H,7H-thieno[2,3-c]pyran-3-carboxylic acid
SMILES
[H][C@@]1(COC2=NS(=O)(=O)C3=C2C=CC=C3)OCCC2=C1SC(NC(=O)C(O)=O)=C2C(O)=O
Độ hòa tan
2.26e-02 g/l
logP
2.29
logS
-4.3
pKa (strongest acidic)
1.88
pKa (Strongest Basic)
-0.33
PSA
168.66 Å2
Refractivity
106.07 m3·mol-1
Polarizability
43.09 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
9
H Bond Donor Count
3
Physiological Charge
-2
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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