N-[3-(2-fluoroethoxy)phenyl]-N'-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)butanediamide
Thuốc Gốc
Small Molecule
CTHH: C21H18FN3O6
PTK: 427.3825
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C21H18FN3O6
Phân tử khối
427.3825
Monoisotopic mass
427.117963528
InChI
InChI=1S/C21H18FN3O6/c22-8-9-31-14-3-1-2-12(10-14)23-17(26)6-7-18(27)24-13-4-5-15-16(11-13)19(28)21(30)25-20(15)29/h1-5,10-11H,6-9H2,(H,23,26)(H,24,27)(H,25,29,30)
InChI Key
InChIKey=DQXBKUVWJSZHSI-UHFFFAOYSA-N
IUPAC Name
N-[3-(2-fluoroethoxy)phenyl]-N'-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)butanediamide
Traditional IUPAC Name
N-[3-(2-fluoroethoxy)phenyl]-N'-(1,3,4-trioxo-2H-isoquinolin-6-yl)butanediamide
SMILES
FCCOC1=CC=CC(NC(=O)CCC(=O)NC2=CC=C3C(=O)NC(=O)C(=O)C3=C2)=C1
Độ hòa tan
1.99e-02 g/l
logP
1.09
logS
-4.3
pKa (strongest acidic)
5.64
pKa (Strongest Basic)
-4.1
PSA
130.67 Å2
Refractivity
109.35 m3·mol-1
Polarizability
41.68 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
6
H Bond Donor Count
3
Physiological Charge
-1
Number of Rings
3
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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