(5S)-2-{[(1S)-1-(2-fluorophenyl)ethyl]amino}-5-methyl-5-(trifluoromethyl)-1,3-thiazol-4(5H)-one
Thuốc Gốc
Small Molecule
CTHH: C13H12F4N2OS
PTK: 320.306
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
320.306
Monoisotopic mass
320.060646526
InChI
InChI=1S/C13H12F4N2OS/c1-7(8-5-3-4-6-9(8)14)18-11-19-10(20)12(2,21-11)13(15,16)17/h3-7H,1-2H3,(H,18,19,20)/t7-,12-/m0/s1
InChI Key
InChIKey=KNHNFKZUNFPPQE-MADCSZMMSA-N
IUPAC Name
(5S)-2-{[(1S)-1-(2-fluorophenyl)ethyl]amino}-5-methyl-5-(trifluoromethyl)-4,5-dihydro-1,3-thiazol-4-one
Traditional IUPAC Name
(5S)-2-{[(1S)-1-(2-fluorophenyl)ethyl]amino}-5-methyl-5-(trifluoromethyl)-1,3-thiazol-4-one
SMILES
[H][C@@](C)(NC1=NC(=O)[C@](C)(S1)C(F)(F)F)C1=C(F)C=CC=C1
Độ hòa tan
1.31e-02 g/l
logP
3.5
logS
-4.4
pKa (Strongest Basic)
-1.8
PSA
41.46 Å2
Refractivity
71.45 m3·mol-1
Polarizability
26.8 Å3
Rotatable Bond Count
3
H Bond Acceptor Count
3
H Bond Donor Count
1
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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