(S)-4-ISOPROPOXYCARBONYL-6-METHOXY-3-METHYLTHIOMETHYL-3,4-DIHYDROQUINOXALIN-2(1H)-THIONE
Thuốc Gốc
Small Molecule
CTHH: C15H20N2O3S2
PTK: 340.461
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
340.461
Monoisotopic mass
340.091533896
InChI
InChI=1S/C15H20N2O3S2/c1-9(2)20-15(18)17-12-7-10(19-3)5-6-11(12)16-14(21)13(17)8-22-4/h5-7,9,13H,8H2,1-4H3,(H,16,21)/t13-/m0/s1
InChI Key
InChIKey=GWKIPRVERALPRD-ZDUSSCGKSA-N
IUPAC Name
propan-2-yl (2S)-7-methoxy-2-[(methylsulfanyl)methyl]-3-sulfanylidene-1,2,3,4-tetrahydroquinoxaline-1-carboxylate
Traditional IUPAC Name
isopropyl (2S)-7-methoxy-2-[(methylsulfanyl)methyl]-3-sulfanylidene-2,4-dihydroquinoxaline-1-carboxylate
SMILES
[H][C@@]1(CSC)N(C(=O)OC(C)C)C2=C(NC1=S)C=CC(OC)=C2
Độ hòa tan
1.01e-02 g/l
logP
3.14
logS
-4.5
pKa (strongest acidic)
8.16
pKa (Strongest Basic)
-2.6
PSA
50.8 Å2
Refractivity
94.46 m3·mol-1
Polarizability
35.61 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
3
H Bond Donor Count
1
Physiological Charge
0
Number of Rings
2
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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