3-FLUORO-4-[2-HYDROXY-2-(5,5,8,8-TETRAMETHYL-5,6,7,8,-TETRAHYDRO-NAPHTALEN-2-YL)-ACETYLAMINO]-BENZOI
Thuốc Gốc
Small Molecule
CTHH: C23H26FNO4
PTK: 399.4552
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
399.4552
Monoisotopic mass
399.18458653
InChI
InChI=1S/C23H26FNO4/c1-22(2)9-10-23(3,4)16-11-13(5-7-15(16)22)19(26)20(27)25-18-8-6-14(21(28)29)12-17(18)24/h5-8,11-12,19,26H,9-10H2,1-4H3,(H,25,27)(H,28,29)/t19-/m0/s1
InChI Key
InChIKey=AANFHDFOMFRLLR-IBGZPJMESA-N
IUPAC Name
3-fluoro-4-[(2S)-2-hydroxy-2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)acetamido]benzoic acid
Traditional IUPAC Name
3-fluoro-4-[(2S)-2-hydroxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetamido]benzoic acid
SMILES
[H][C@@](O)(C(=O)NC1=CC=C(C=C1F)C(O)=O)C1=CC2=C(C=C1)C(C)(C)CCC2(C)C
Độ hòa tan
1.16e-03 g/l
logP
4.76
logS
-5.5
pKa (strongest acidic)
3.87
pKa (Strongest Basic)
-3.9
PSA
86.63 Å2
Refractivity
109.98 m3·mol-1
Polarizability
41.93 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
4
H Bond Donor Count
3
Physiological Charge
-1
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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