(2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-(pentafluorophenoxy)propanamide
Thuốc Gốc
Small Molecule
CTHH: C17H10F8N2O5
PTK: 474.2589
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
474.2589
Monoisotopic mass
474.04619708
InChI
InChI=1S/C17H10F8N2O5/c1-16(29,5-32-14-12(21)10(19)9(18)11(20)13(14)22)15(28)26-6-2-3-8(27(30)31)7(4-6)17(23,24)25/h2-4,29H,5H2,1H3,(H,26,28)/t16-/m0/s1
InChI Key
InChIKey=MMNRWNREMUMYQG-INIZCTEOSA-N
IUPAC Name
(2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-pentafluorophenoxypropanamide
Traditional IUPAC Name
(2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-pentafluorophenoxypropanamide
SMILES
C[C@](O)(COC1=C(F)C(F)=C(F)C(F)=C1F)C(=O)NC1=CC=C(C(=C1)C(F)(F)F)[N+]([O-])=O
Độ hòa tan
8.48e-03 g/l
logP
4.21
logS
-4.8
pKa (strongest acidic)
11.77
pKa (Strongest Basic)
-4
PSA
104.38 Å2
Refractivity
92.01 m3·mol-1
Polarizability
34.12 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
5
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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