2,3-Dicarboxy-4-(2-Chloro-Phenyl)-1-Ethyl-5-Isopropoxycarbonyl-6-Methyl-Pyridinium
Thuốc Gốc
Small Molecule
CTHH: C20H21ClNO6
PTK: 406.837
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C20H21ClNO6
Phân tử khối
406.837
Monoisotopic mass
406.105740116
InChI
InChI=1S/C20H20ClNO6/c1-5-22-11(4)14(20(27)28-10(2)3)15(12-8-6-7-9-13(12)21)16(18(23)24)17(22)19(25)26/h6-10H,5H2,1-4H3,(H-,23,24,25,26)/p+1
InChI Key
InChIKey=HMSIYRVIPQHZBI-UHFFFAOYSA-O
IUPAC Name
2,3-dicarboxy-4-(2-chlorophenyl)-1-ethyl-6-methyl-5-[(propan-2-yloxy)carbonyl]pyridin-1-ium
Traditional IUPAC Name
2,3-dicarboxy-4-(2-chlorophenyl)-1-ethyl-5-(isopropoxycarbonyl)-6-methylpyridin-1-ium
SMILES
CC[N+]1=C(C)C(C(=O)OC(C)C)=C(C2=CC=CC=C2Cl)C(C(O)=O)=C1C(O)=O
Độ hòa tan
1.19e-03 g/l
logP
-0.9
logS
-5.6
pKa (strongest acidic)
2.24
pKa (Strongest Basic)
-7.1
PSA
104.78 Å2
Refractivity
105.17 m3·mol-1
Polarizability
39.98 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
5
H Bond Donor Count
2
Physiological Charge
-1
Number of Rings
2
Bioavailability
1
Rule of Five
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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