6-chloro-N-pyrimidin-5-yl-3-{[3-(trifluoromethyl)phenyl]amino}-1,2-benzisoxazole-7-carboxamide
Thuốc Gốc
Small Molecule
CTHH: C19H11ClF3N5O2
PTK: 433.771
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
433.771
Monoisotopic mass
433.055336943
InChI
InChI=1S/C19H11ClF3N5O2/c20-14-5-4-13-16(15(14)18(29)27-12-7-24-9-25-8-12)30-28-17(13)26-11-3-1-2-10(6-11)19(21,22)23/h1-9H,(H,26,28)(H,27,29)
InChI Key
InChIKey=FEGRQUWSKADGSP-UHFFFAOYSA-N
IUPAC Name
6-chloro-N-(pyrimidin-5-yl)-3-{[3-(trifluoromethyl)phenyl]amino}-1,2-benzoxazole-7-carboxamide
Traditional IUPAC Name
6-chloro-N-(pyrimidin-5-yl)-3-{[3-(trifluoromethyl)phenyl]amino}-1,2-benzoxazole-7-carboxamide
SMILES
FC(F)(F)C1=CC(NC2=NOC3=C(C(=O)NC4=CN=CN=C4)C(Cl)=CC=C23)=CC=C1
Độ hòa tan
4.40e-02 g/l
logP
4.04
logS
-4
pKa (strongest acidic)
8.75
pKa (Strongest Basic)
0.83
PSA
92.94 Å2
Refractivity
105.6 m3·mol-1
Polarizability
38.2 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
5
H Bond Donor Count
2
Physiological Charge
0
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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