(5S)-4,5-difluoro-6-[(2-fluoro-4-iodophenyl)imino]-N-(2-hydroxyethoxy)cyclohexa-1,3-diene-1-carboxam
Thuốc Gốc
Small Molecule
CTHH: C15H12F3IN2O3
PTK: 452.1671
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C15H12F3IN2O3
Phân tử khối
452.1671
Monoisotopic mass
451.984470295
InChI
InChI=1S/C15H12F3IN2O3/c16-10-3-2-9(15(23)21-24-6-5-22)14(13(10)18)20-12-4-1-8(19)7-11(12)17/h1-4,7,13,22H,5-6H2,(H,21,23)/b20-14-/t13-/m1/s1
InChI Key
InChIKey=BDLJJGJCIWWATJ-OOHURIHSSA-N
IUPAC Name
(5S,6Z)-4,5-difluoro-6-[(2-fluoro-4-iodophenyl)imino]-N-(2-hydroxyethoxy)cyclohexa-1,3-diene-1-carboxamide
Traditional IUPAC Name
(5S,6Z)-4,5-difluoro-6-[(2-fluoro-4-iodophenyl)imino]-N-(2-hydroxyethoxy)cyclohexa-1,3-diene-1-carboxamide
SMILES
[H][C@@]1(F)C(F)=CC=C(C(=O)NOCCO)\C1=N\C1=C(F)C=C(I)C=C1
Độ hòa tan
1.56e-02 g/l
logP
2.77
logS
-4.5
pKa (strongest acidic)
8.13
pKa (Strongest Basic)
-2.8
PSA
70.92 Å2
Refractivity
92.99 m3·mol-1
Polarizability
34.91 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
4
H Bond Donor Count
2
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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