2-(1,3-benzodioxol-5-yl)-5-[(3-fluoro-4-methoxybenzyl)sulfanyl]-1,3,4-oxadiazole
Thuốc Gốc
Small Molecule
CTHH: C17H13FN2O4S
PTK: 360.36
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
360.36
Monoisotopic mass
360.058005809
InChI
InChI=1S/C17H13FN2O4S/c1-21-13-4-2-10(6-12(13)18)8-25-17-20-19-16(24-17)11-3-5-14-15(7-11)23-9-22-14/h2-7H,8-9H2,1H3
InChI Key
InChIKey=TUTZKAQTSPMEBI-UHFFFAOYSA-N
IUPAC Name
2-(2H-1,3-benzodioxol-5-yl)-5-{[(3-fluoro-4-methoxyphenyl)methyl]sulfanyl}-1,3,4-oxadiazole
Traditional IUPAC Name
2-(2H-1,3-benzodioxol-5-yl)-5-{[(3-fluoro-4-methoxyphenyl)methyl]sulfanyl}-1,3,4-oxadiazole
SMILES
COC1=C(F)C=C(CSC2=NN=C(O2)C2=CC3=C(OCO3)C=C2)C=C1
Độ hòa tan
9.52e-02 g/l
logP
3.52
logS
-3.6
pKa (Strongest Basic)
-2.1
PSA
66.61 Å2
Refractivity
101.43 m3·mol-1
Polarizability
36.18 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
5
H Bond Donor Count
0
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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