S-{2-[(2-chloro-4-sulfamoylphenyl)amino]-2-oxoethyl} 6-methyl-3,4-dihydroquinoline-1(2H)-carbothioat
Thuốc Gốc
Small Molecule
CTHH: C19H20ClN3O4S2
PTK: 453.963
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
453.963
Monoisotopic mass
453.05837523
InChI
InChI=1S/C19H20ClN3O4S2/c1-12-4-7-17-13(9-12)3-2-8-23(17)19(25)28-11-18(24)22-16-6-5-14(10-15(16)20)29(21,26)27/h4-7,9-10H,2-3,8,11H2,1H3,(H,22,24)(H2,21,26,27)
InChI Key
InChIKey=AWAKIULNKVOBKE-UHFFFAOYSA-N
IUPAC Name
N-(2-chloro-4-sulfamoylphenyl)-2-[(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)carbonylsulfanyl]acetamide
Traditional IUPAC Name
N-(2-chloro-4-sulfamoylphenyl)-2-[(6-methyl-3,4-dihydro-2H-quinolin-1-yl)carbonylsulfanyl]acetamide
SMILES
CC1=CC2=C(C=C1)N(CCC2)C(=O)SCC(=O)NC1=C(Cl)C=C(C=C1)S(N)(=O)=O
Độ hòa tan
6.93e-03 g/l
logP
3.26
logS
-4.8
pKa (strongest acidic)
9.6
pKa (Strongest Basic)
-0.87
PSA
109.57 Å2
Refractivity
116.38 m3·mol-1
Polarizability
46.51 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
5
H Bond Donor Count
2
Physiological Charge
0
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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