Tìm theo
N-(4-Methoxybenzyl)-N'-(5-Nitro-1,3-Thiazol-2-Yl)Urea
Thuốc Gốc
Small Molecule
CTHH: C12H12N4O4S
PTK: 308.313
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C12H12N4O4S
Phân tử khối
308.313
Monoisotopic mass
308.057925582
InChI
InChI=1S/C12H12N4O4S/c1-20-9-4-2-8(3-5-9)6-13-11(17)15-12-14-7-10(21-12)16(18)19/h2-5,7H,6H2,1H3,(H2,13,14,15,17)
InChI Key
InChIKey=YAEMHJKFIIIULI-UHFFFAOYSA-N
IUPAC Name
1-[(4-methoxyphenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea
Traditional IUPAC Name
1-[(4-methoxyphenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea
SMILES
COC1=CC=C(CNC(=O)NC2=NC=C(S2)[N+]([O-])=O)C=C1
Độ hòa tan
1.19e-02 g/l
logP
2.12
logS
-4.4
pKa (strongest acidic)
10.45
pKa (Strongest Basic)
-4.2
PSA
109.07 Å2
Refractivity
76.74 m3·mol-1
Polarizability
29.9 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
5
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
2
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB01950
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=448014
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46507570
ChemSpider
http://www.chemspider.com/Chemical-Structure.394949.html
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