(2S)-3-(4-chloro-3-fluorophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamid
Thuốc Gốc
Small Molecule
CTHH: C18H13ClF4N2O3
PTK: 416.754
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
416.754
Monoisotopic mass
416.055082819
InChI
InChI=1S/C18H13ClF4N2O3/c1-17(27,9-28-12-4-5-14(19)15(20)7-12)16(26)25-11-3-2-10(8-24)13(6-11)18(21,22)23/h2-7,27H,9H2,1H3,(H,25,26)/t17-/m0/s1
InChI Key
InChIKey=SSFVOEAXHZGTRJ-KRWDZBQOSA-N
IUPAC Name
(2S)-3-(4-chloro-3-fluorophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
Traditional IUPAC Name
(2S)-3-(4-chloro-3-fluorophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
SMILES
C[C@](O)(COC1=CC=C(Cl)C(F)=C1)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F
Độ hòa tan
4.26e-03 g/l
logP
4.16
logS
-5
pKa (strongest acidic)
11.95
pKa (Strongest Basic)
-4
PSA
82.35 Å2
Refractivity
94.35 m3·mol-1
Polarizability
36.22 Å3
Rotatable Bond Count
6
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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