2-{5-[3-(7-PROPYL-3-TRIFLUOROMETHYLBENZO[D]ISOXAZOL-6-YLOXY)PROPOXY]INDOL-1-YL}ETHANOIC ACID
Thuốc Gốc
Small Molecule
CTHH: C24H23F3N2O5
PTK: 476.445
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
476.445
Monoisotopic mass
476.155906471
InChI
InChI=1S/C24H23F3N2O5/c1-2-4-17-20(8-6-18-22(17)34-28-23(18)24(25,26)27)33-12-3-11-32-16-5-7-19-15(13-16)9-10-29(19)14-21(30)31/h5-10,13H,2-4,11-12,14H2,1H3,(H,30,31)
InChI Key
InChIKey=TWVYNPULGKGJOS-UHFFFAOYSA-N
IUPAC Name
2-[5-(3-{[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy}propoxy)-1H-indol-1-yl]acetic acid
Traditional IUPAC Name
[5-(3-{[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy}propoxy)indol-1-yl]acetic acid
SMILES
CCCC1=C2ON=C(C2=CC=C1OCCCOC1=CC2=C(C=C1)N(CC(O)=O)C=C2)C(F)(F)F
Độ hòa tan
1.22e-02 g/l
logP
5.37
logS
-4.6
pKa (strongest acidic)
3.96
pKa (Strongest Basic)
-2.7
PSA
86.72 Å2
Refractivity
117.62 m3·mol-1
Polarizability
46.02 Å3
Rotatable Bond Count
11
H Bond Acceptor Count
5
H Bond Donor Count
1
Physiological Charge
-1
Number of Rings
4
Bioavailability
0
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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