N-(5-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}-1,3,4-oxadiazol-2-yl)ethane-1,2-diamine
Thuốc Gốc
Small Molecule
CTHH: C16H13F3IN5O
PTK: 475.207
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
475.207
Monoisotopic mass
475.011688098
InChI
InChI=1S/C16H13F3IN5O/c17-10-3-2-9(15-24-25-16(26-15)22-6-5-21)14(13(10)19)23-12-4-1-8(20)7-11(12)18/h1-4,7,23H,5-6,21H2,(H,22,25)
InChI Key
InChIKey=FPDWDLAITHFTTP-UHFFFAOYSA-N
IUPAC Name
N-(2-aminoethyl)-5-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}-1,3,4-oxadiazol-2-amine
Traditional IUPAC Name
N-(2-aminoethyl)-5-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}-1,3,4-oxadiazol-2-amine
SMILES
NCCNC1=NN=C(O1)C1=C(NC2=CC=C(I)C=C2F)C(F)=C(F)C=C1
Độ hòa tan
6.36e-02 g/l
logP
2.7
logS
-3.9
pKa (strongest acidic)
9.21
pKa (Strongest Basic)
11.75
PSA
89 Å2
Refractivity
112.2 m3·mol-1
Polarizability
37.8 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
5
H Bond Donor Count
3
Physiological Charge
1
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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