3-(4-HYDROXYPHENYL)-4,5-DIHYDRO-5-ISOXAZOLE-ACETIC ACID METHYL ESTER
Thuốc Gốc
Small Molecule
CTHH: C12H13NO4
PTK: 235.2359
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C12H13NO4
Phân tử khối
235.2359
Monoisotopic mass
235.084457909
InChI
InChI=1S/C12H13NO4/c1-16-12(15)7-10-6-11(13-17-10)8-2-4-9(14)5-3-8/h2-5,10,14H,6-7H2,1H3/t10-/m1/s1
InChI Key
InChIKey=AIXMJTYHQHQJLU-SNVBAGLBSA-N
IUPAC Name
methyl 2-[(5R)-3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate
Traditional IUPAC Name
methyl 2-[(5R)-3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate
SMILES
[H][C@]1(CC(=O)OC)CC(=NO1)C1=CC=C(O)C=C1
Độ hòa tan
3.89e-01 g/l
logP
1.47
logS
-2.8
pKa (strongest acidic)
8.96
pKa (Strongest Basic)
3.89
PSA
68.12 Å2
Refractivity
60.11 m3·mol-1
Polarizability
24.04 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
4
H Bond Donor Count
1
Physiological Charge
0
Number of Rings
2
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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