2-METHYL-2-(4-{[({4-METHYL-2-[4-(TRIFLUOROMETHYL)PHENYL]-1,3-THIAZOL-5-YL}CARBONYL)AMINO]METHYL}PHEN
Thuốc Gốc
Small Molecule
CTHH: C23H21F3N2O4S
PTK: 478.484
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
478.484
Monoisotopic mass
478.117412475
InChI
InChI=1S/C23H21F3N2O4S/c1-13-18(33-20(28-13)15-6-8-16(9-7-15)23(24,25)26)19(29)27-12-14-4-10-17(11-5-14)32-22(2,3)21(30)31/h4-11H,12H2,1-3H3,(H,27,29)(H,30,31)
InChI Key
InChIKey=ILUPZUOBHCUBKB-UHFFFAOYSA-N
IUPAC Name
2-methyl-2-{4-[({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}formamido)methyl]phenoxy}propanoic acid
Traditional IUPAC Name
2-methyl-2-{4-[({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}formamido)methyl]phenoxy}propanoic acid
SMILES
CC1=C(SC(=N1)C1=CC=C(C=C1)C(F)(F)F)C(=O)NCC1=CC=C(OC(C)(C)C(O)=O)C=C1
Độ hòa tan
5.82e-04 g/l
logP
4.92
logS
-5.9
pKa (strongest acidic)
3.78
pKa (Strongest Basic)
0.93
PSA
88.52 Å2
Refractivity
127.06 m3·mol-1
Polarizability
47.08 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
5
H Bond Donor Count
2
Physiological Charge
-1
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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