2-(ETHOXYMETHYL)-4-(4-FLUOROPHENYL)-3-[2-(2-HYDROXYPHENOXY)PYRIMIDIN-4-YL]ISOXAZOL-5(2H)-ONE
Thuốc Gốc
Small Molecule
CTHH: C22H18FN3O5
PTK: 423.3938
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
423.3938
Monoisotopic mass
423.123048906
InChI
InChI=1S/C22H18FN3O5/c1-2-29-13-26-20(19(21(28)31-26)14-7-9-15(23)10-8-14)16-11-12-24-22(25-16)30-18-6-4-3-5-17(18)27/h3-12,27H,2,13H2,1H3
InChI Key
InChIKey=ZSOXFJURLPCSOO-UHFFFAOYSA-N
IUPAC Name
2-(ethoxymethyl)-4-(4-fluorophenyl)-3-[2-(2-hydroxyphenoxy)pyrimidin-4-yl]-2,5-dihydro-1,2-oxazol-5-one
Traditional IUPAC Name
2-(ethoxymethyl)-4-(4-fluorophenyl)-3-[2-(2-hydroxyphenoxy)pyrimidin-4-yl]-1,2-oxazol-5-one
SMILES
CCOCN1OC(=O)C(=C1C1=CC=NC(OC2=CC=CC=C2O)=N1)C1=CC=C(F)C=C1
Độ hòa tan
5.99e-02 g/l
logP
3.73
logS
-3.9
pKa (strongest acidic)
8.21
pKa (Strongest Basic)
-1
PSA
94.01 Å2
Refractivity
109.39 m3·mol-1
Polarizability
40.39 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
6
H Bond Donor Count
1
Physiological Charge
0
Number of Rings
4
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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