Al-6629, [2h-Thieno[3,2-E]-1,2-Thiazine-6-Sulfonamide,2-(3-Methoxyphenyl)-3-(4-Morpholinyl)-, 1,1-Di
Thuốc Gốc
Small Molecule
CTHH: C18H21N3O6S3
PTK: 471.571
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
471.571
Monoisotopic mass
471.059247489
InChI
InChI=1S/C18H21N3O6S3/c1-26-16-4-2-3-14(11-16)21-15(12-20-5-7-27-8-6-20)9-13-10-17(29(19,22)23)28-18(13)30(21,24)25/h2-4,9-11H,5-8,12H2,1H3,(H2,19,22,23)
InChI Key
InChIKey=XSUAVPPTKHUTDX-UHFFFAOYSA-N
IUPAC Name
2-(3-methoxyphenyl)-3-(morpholin-4-ylmethyl)-1,1-dioxo-2H-1$l^{6},7,2-thieno[3,2-e][1$l^{6},2]thiazine-6-sulfonamide
Traditional IUPAC Name
2-(3-methoxyphenyl)-3-(morpholin-4-ylmethyl)-1,1-dioxo-1$l^{6},7,2-thieno[3,2-e][1$l^{6},2]thiazine-6-sulfonamide
SMILES
COC1=CC=CC(=C1)N1C(CN2CCOCC2)=CC2=C(SC(=C2)S(N)(=O)=O)S1(=O)=O
Độ hòa tan
7.34e-02 g/l
logP
1.17
logS
-3.8
pKa (strongest acidic)
8.14
pKa (Strongest Basic)
4.31
PSA
119.24 Å2
Refractivity
113.4 m3·mol-1
Polarizability
46.58 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
7
H Bond Donor Count
1
Physiological Charge
0
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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