(3Z)-6-(4-HYDROXY-3-METHOXYPHENYL)-3-(1H-PYRROL-2-YLMETHYLENE)-1,3-DIHYDRO-2H-INDOL-2-ONE
Thuốc Gốc
Small Molecule
CTHH: C20H16N2O3
PTK: 332.3526
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
332.3526
Monoisotopic mass
332.116092388
InChI
InChI=1S/C20H16N2O3/c1-25-19-10-13(5-7-18(19)23)12-4-6-15-16(11-14-3-2-8-21-14)20(24)22-17(15)9-12/h2-11,21,23H,1H3,(H,22,24)/b16-11-
InChI Key
InChIKey=AYSXURJZVXBSRV-WJDWOHSUSA-N
IUPAC Name
(3Z)-6-(4-hydroxy-3-methoxyphenyl)-3-(1H-pyrrol-2-ylmethylidene)-2,3-dihydro-1H-indol-2-one
Traditional IUPAC Name
(3Z)-6-(4-hydroxy-3-methoxyphenyl)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
SMILES
COC1=CC(=CC=C1O)C1=CC2=C(C=C1)\C(=C\C1=CC=CN1)C(=O)N2
Độ hòa tan
4.58e-02 g/l
logP
3.45
logS
-3.9
pKa (strongest acidic)
9.82
pKa (Strongest Basic)
-2.1
PSA
74.35 Å2
Refractivity
97.95 m3·mol-1
Polarizability
36.55 Å3
Rotatable Bond Count
3
H Bond Acceptor Count
3
H Bond Donor Count
3
Physiological Charge
0
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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