[(4-{4-[4-(Difluoro-Phosphono-Methyl)-Phenyl]-Butyl}-Phenyl)-Difluoro-Methyl]-Phosphonic Acid
Thuốc Gốc
Small Molecule
CTHH: C18H20F4O6P2
PTK: 470.2889
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
470.2889
Monoisotopic mass
470.067124216
InChI
InChI=1S/C18H20F4O6P2/c19-17(20,29(23,24)25)15-9-5-13(6-10-15)3-1-2-4-14-7-11-16(12-8-14)18(21,22)30(26,27)28/h5-12H,1-4H2,(H2,23,24,25)(H2,26,27,28)
InChI Key
InChIKey=SRHSAABKYJDBDV-UHFFFAOYSA-N
IUPAC Name
{[4-(4-{4-[difluoro(phosphono)methyl]phenyl}butyl)phenyl]difluoromethyl}phosphonic acid
Traditional IUPAC Name
[4-(4-{4-[difluoro(phosphono)methyl]phenyl}butyl)phenyl]difluoromethylphosphonic acid
SMILES
OP(O)(=O)C(F)(F)C1=CC=C(CCCCC2=CC=C(C=C2)C(F)(F)P(O)(O)=O)C=C1
Độ hòa tan
7.69e-02 g/l
logP
3.97
logS
-3.8
pKa (strongest acidic)
0.19
PSA
115.06 Å2
Refractivity
103.04 m3·mol-1
Polarizability
40.06 Å3
Rotatable Bond Count
9
H Bond Acceptor Count
6
H Bond Donor Count
4
Physiological Charge
-3
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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