2-(Beta-D-Glucopyranosyl)-5-Methyl-1,3,4-Benzothiazole
Thuốc Gốc
Small Molecule
CTHH: C14H17NO5S
PTK: 311.353
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
311.353
Monoisotopic mass
311.082743349
InChI
InChI=1S/C14H17NO5S/c1-6-2-3-9-7(4-6)15-14(21-9)13-12(19)11(18)10(17)8(5-16)20-13/h2-4,8,10-13,16-19H,5H2,1H3/t8-,10-,11+,12-,13-/m1/s1
InChI Key
InChIKey=WGJFWQVWYRZPEP-KABOQKQYSA-N
IUPAC Name
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(5-methyl-1,3-benzothiazol-2-yl)oxane-3,4,5-triol
Traditional IUPAC Name
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(5-methyl-1,3-benzothiazol-2-yl)oxane-3,4,5-triol
SMILES
[H][C@]1(CO)O[C@@]([H])(C2=NC3=CC(C)=CC=C3S2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O
Độ hòa tan
1.39e+00 g/l
logP
0.095
logS
-2.4
pKa (strongest acidic)
12.46
pKa (Strongest Basic)
1.64
PSA
103.04 Å2
Refractivity
74.69 m3·mol-1
Polarizability
30.93 Å3
Rotatable Bond Count
2
H Bond Acceptor Count
6
H Bond Donor Count
4
Physiological Charge
0
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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