(2S)-3-[4-(acetylamino)phenoxy]-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
Thuốc Gốc
Small Molecule
CTHH: C19H18F3N3O6
PTK: 441.3579
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
441.3579
Monoisotopic mass
441.114769938
InChI
InChI=1S/C19H18F3N3O6/c1-11(26)23-12-3-6-14(7-4-12)31-10-18(2,28)17(27)24-13-5-8-16(25(29)30)15(9-13)19(20,21)22/h3-9,28H,10H2,1-2H3,(H,23,26)(H,24,27)/t18-/m0/s1
InChI Key
InChIKey=YVXVTLGIDOACBJ-SFHVURJKSA-N
IUPAC Name
(2S)-3-(4-acetamidophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
Traditional IUPAC Name
(2S)-3-(4-acetamidophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
SMILES
CC(=O)NC1=CC=C(OC[C@](C)(O)C(=O)NC2=CC(=C(C=C2)[N+]([O-])=O)C(F)(F)F)C=C1
Độ hòa tan
1.09e-03 g/l
logP
2.74
logS
-5.6
pKa (strongest acidic)
11.77
pKa (Strongest Basic)
-4
PSA
133.48 Å2
Refractivity
105.8 m3·mol-1
Polarizability
40.1 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
6
H Bond Donor Count
3
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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