(5z)-5-(1h-Indol-3-Ylmethylene)-4h-Imidazol-4-One
Thuốc Gốc
Small Molecule
CTHH: C17H20N4O3
PTK: 328.3657
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C17H20N4O3
Phân tử khối
328.3657
Monoisotopic mass
328.153540526
InChI
InChI=1S/C17H20N4O3/c1-10(23)15(18)16-20-14(17(24)21(16)6-7-22)8-11-9-19-13-5-3-2-4-12(11)13/h2-5,8-10,15,19,22-23H,6-7,18H2,1H3/b14-8-/t10-,15-/m1/s1
InChI Key
InChIKey=VFTCTFWPSJPJLY-RKHBVOJPSA-N
IUPAC Name
(4Z)-2-[(1S,2R)-1-amino-2-hydroxypropyl]-1-(2-hydroxyethyl)-4-(1H-indol-3-ylmethylidene)-4,5-dihydro-1H-imidazol-5-one
Traditional IUPAC Name
(5Z)-2-[(1S,2R)-1-amino-2-hydroxypropyl]-3-(2-hydroxyethyl)-5-(1H-indol-3-ylmethylidene)imidazol-4-one
SMILES
[H]\C(C1=CNC2=CC=CC=C12)=C1\N=C([C@H](N)[C@@H](C)O)N(CCO)C1=O
Độ hòa tan
1.91e-01 g/l
logP
-0.33
logS
-3.2
pKa (strongest acidic)
14.65
pKa (Strongest Basic)
7.56
PSA
114.94 Å2
Refractivity
91.2 m3·mol-1
Polarizability
35.67 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
5
H Bond Donor Count
4
Physiological Charge
1
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
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