5-(3-{3-[3-HYDROXY-2-(METHOXYCARBONYL)PHENOXY]PROPENYL}PHENYL)-4-(HYDROXYMETHYL)ISOXAZOLE-3-CARBOXYL
Thuốc Gốc
Small Molecule
CTHH: C22H19NO8
PTK: 425.3882
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
425.3882
Monoisotopic mass
425.111066589
InChI
InChI=1S/C22H19NO8/c1-29-22(28)18-16(25)8-3-9-17(18)30-10-4-6-13-5-2-7-14(11-13)20-15(12-24)19(21(26)27)23-31-20/h2-9,11,24-25H,10,12H2,1H3,(H,26,27)/b6-4+
InChI Key
InChIKey=DQSRCEFDWMQCCV-GQCTYLIASA-N
IUPAC Name
5-{3-[(1E)-3-[3-hydroxy-2-(methoxycarbonyl)phenoxy]prop-1-en-1-yl]phenyl}-4-(hydroxymethyl)-1,2-oxazole-3-carboxylic acid
Traditional IUPAC Name
5-{3-[(1E)-3-[3-hydroxy-2-(methoxycarbonyl)phenoxy]prop-1-en-1-yl]phenyl}-4-(hydroxymethyl)-1,2-oxazole-3-carboxylic acid
SMILES
COC(=O)C1=C(O)C=CC=C1OC\C=C\C1=CC(=CC=C1)C1=C(CO)C(=NO1)C(O)=O
Độ hòa tan
6.62e-02 g/l
logP
3.71
logS
-3.8
pKa (strongest acidic)
3.86
pKa (Strongest Basic)
-3.2
PSA
139.32 Å2
Refractivity
111.61 m3·mol-1
Polarizability
42.57 Å3
Rotatable Bond Count
9
H Bond Acceptor Count
7
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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