Barbituric acid derivative
Thuốc Gốc
Small Molecule
CTHH: C16H11F3N2O3S
PTK: 368.33
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
368.33
Monoisotopic mass
368.044247533
InChI
InChI=1S/C16H11F3N2O3S/c17-16(18,19)11-4-2-1-3-9(11)12-6-5-8(24-12)7-10-13(22)20-15(25)21-14(10)23/h1-6,10H,7H2,(H2,20,21,22,23,25)
InChI Key
InChIKey=DNZPLHRZXUJATK-UHFFFAOYSA-N
IUPAC Name
2-sulfanylidene-5-({5-[2-(trifluoromethyl)phenyl]furan-2-yl}methyl)-1,3-diazinane-4,6-dione
Traditional IUPAC Name
2-sulfanylidene-5-({5-[2-(trifluoromethyl)phenyl]furan-2-yl}methyl)-1,3-diazinane-4,6-dione
SMILES
FC(F)(F)C1=CC=CC=C1C1=CC=C(CC2C(=O)NC(=S)NC2=O)O1
Độ hòa tan
2.06e-02 g/l
logP
3.09
logS
-4.2
pKa (strongest acidic)
3.41
pKa (Strongest Basic)
-2.8
PSA
71.34 Å2
Refractivity
86.77 m3·mol-1
Polarizability
31.65 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
2
H Bond Donor Count
2
Physiological Charge
-1
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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