S-3-(4-FLUOROPHENOXY)-2-HYDROXY-2-METHYL-N-[4-NITRO-3-(TRIFLUOROMETHYL)PHENYL]PROPANAMIDE
Thuốc Gốc
Small Molecule
CTHH: C17H14F4N2O5
PTK: 402.2971
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
402.2971
Monoisotopic mass
402.083884388
InChI
InChI=1S/C17H14F4N2O5/c1-16(25,9-28-12-5-2-10(18)3-6-12)15(24)22-11-4-7-14(23(26)27)13(8-11)17(19,20)21/h2-8,25H,9H2,1H3,(H,22,24)/t16-/m0/s1
InChI Key
InChIKey=KJMFOTCDISOHDX-INIZCTEOSA-N
IUPAC Name
(2S)-3-(4-fluorophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
Traditional IUPAC Name
(2S)-3-(4-fluorophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
SMILES
C[C@](O)(COC1=CC=C(F)C=C1)C(=O)NC1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F
Độ hòa tan
1.21e-03 g/l
logP
3.64
logS
-5.5
pKa (strongest acidic)
11.77
pKa (Strongest Basic)
-4
PSA
104.38 Å2
Refractivity
91.15 m3·mol-1
Polarizability
34.2 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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