N-[2-(1-Maleimidyl)Ethyl]-7-Diethylaminocoumarin-3-Carboxamide
Thuốc Gốc
Small Molecule
CTHH: C20H21N3O5
PTK: 383.3978
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
383.3978
Monoisotopic mass
383.148120797
InChI
InChI=1S/C20H21N3O5/c1-3-22(4-2)14-6-5-13-11-15(20(27)28-16(13)12-14)19(26)21-9-10-23-17(24)7-8-18(23)25/h5-6,9-12H,3-4,7-8H2,1-2H3,(H,21,26)/b10-9-
InChI Key
InChIKey=OJBZDUMTXGGVSP-KTKRTIGZSA-N
IUPAC Name
7-(diethylamino)-N-[(Z)-2-(2,5-dioxopyrrolidin-1-yl)ethenyl]-2-oxo-2H-chromene-3-carboxamide
Traditional IUPAC Name
7-(diethylamino)-N-[(Z)-2-(2,5-dioxopyrrolidin-1-yl)ethenyl]-2-oxochromene-3-carboxamide
SMILES
CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)N\C=C/N1C(=O)CCC1=O)C(=O)O2
Độ hòa tan
9.84e-02 g/l
logP
0.74
logS
-3.6
pKa (strongest acidic)
13.66
pKa (Strongest Basic)
4.16
PSA
96.02 Å2
Refractivity
102.85 m3·mol-1
Polarizability
40.14 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
5
H Bond Donor Count
1
Physiological Charge
0
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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