(1S)-1-(3-chlorophenyl)-2-oxo-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetat
Thuốc Gốc
Small Molecule
CTHH: C19H13ClN2O6
PTK: 400.769
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C19H13ClN2O6
Phân tử khối
400.769
Monoisotopic mass
400.046213865
InChI
InChI=1S/C19H13ClN2O6/c1-9(23)28-16(10-4-2-5-11(20)8-10)19(27)21-13-7-3-6-12-14(13)15(24)18(26)22-17(12)25/h2-8,16H,1H3,(H,21,27)(H,22,25,26)/t16-/m0/s1
InChI Key
InChIKey=OVSAMUIBGQSLDC-INIZCTEOSA-N
IUPAC Name
(S)-(3-chlorophenyl)[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)carbamoyl]methyl acetate
Traditional IUPAC Name
(S)-(3-chlorophenyl)[(1,3,4-trioxo-2H-isoquinolin-5-yl)carbamoyl]methyl acetate
SMILES
[H][C@@](OC(C)=O)(C(=O)NC1=CC=CC2=C1C(=O)C(=O)NC2=O)C1=CC=CC(Cl)=C1
Độ hòa tan
3.30e-03 g/l
logP
2.61
logS
-5.1
pKa (strongest acidic)
5.51
pKa (Strongest Basic)
-7
PSA
118.64 Å2
Refractivity
99.14 m3·mol-1
Polarizability
37.08 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
5
H Bond Donor Count
2
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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