3-[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]phenol
Thuốc Gốc
Small Molecule
CTHH: C20H19F3N4O
PTK: 388.3863
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
388.3863
Monoisotopic mass
388.151095865
InChI
InChI=1S/C20H19F3N4O/c1-26-5-7-27(8-6-26)18-12-24-17-11-14(20(21,22)23)10-16(19(17)25-18)13-3-2-4-15(28)9-13/h2-4,9-12,28H,5-8H2,1H3
InChI Key
InChIKey=QNCYYRHIUFGGJX-UHFFFAOYSA-N
IUPAC Name
3-[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]phenol
Traditional IUPAC Name
3-[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]phenol
SMILES
CN1CCN(CC1)C1=NC2=C(C=C(C=C2N=C1)C(F)(F)F)C1=CC(O)=CC=C1
Độ hòa tan
1.13e-01 g/l
logP
4.07
logS
-3.5
pKa (strongest acidic)
9.75
pKa (Strongest Basic)
7.48
PSA
52.49 Å2
Refractivity
101.33 m3·mol-1
Polarizability
37.84 Å3
Rotatable Bond Count
3
H Bond Acceptor Count
5
H Bond Donor Count
1
Physiological Charge
1
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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