[3-(4-Bromo-2-Fluoro-Benzyl)-7-Chloro-2,4-Dioxo-3,4-Dihydro-2h-Quinazolin-1-Yl]-Acetic Acid
Thuốc Gốc
Small Molecule
CTHH: C17H11BrClFN2O4
PTK: 441.636
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
441.636
Monoisotopic mass
439.957475409
InChI
InChI=1S/C17H11BrClFN2O4/c18-10-2-1-9(13(20)5-10)7-22-16(25)12-4-3-11(19)6-14(12)21(17(22)26)8-15(23)24/h1-6H,7-8H2,(H,23,24)
InChI Key
InChIKey=SXONDGSPUVNZLO-UHFFFAOYSA-N
IUPAC Name
2-{3-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-1-yl}acetic acid
Traditional IUPAC Name
{3-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-2,4-dioxoquinazolin-1-yl}acetic acid
SMILES
OC(=O)CN1C(=O)N(CC2=C(F)C=C(Br)C=C2)C(=O)C2=C1C=C(Cl)C=C2
Độ hòa tan
1.01e-02 g/l
logP
3.55
logS
-4.6
pKa (strongest acidic)
3.41
pKa (Strongest Basic)
-7.4
PSA
77.92 Å2
Refractivity
95.13 m3·mol-1
Polarizability
36.5 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
4
H Bond Donor Count
1
Physiological Charge
-1
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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