4-{[(Z)-(5-OXO-2-PHENYL-1,3-OXAZOL-4(5H)-YLIDENE)METHYL]AMINO}BUTANOIC ACID
Thuốc Gốc
Small Molecule
CTHH: C14H12N2O4
PTK: 272.2561
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
272.2561
Monoisotopic mass
272.079706882
InChI
InChI=1S/C14H12N2O4/c17-12(18)7-4-8-15-9-11-14(19)20-13(16-11)10-5-2-1-3-6-10/h1-7,9,15H,8H2,(H,17,18)/b7-4+,11-9-
InChI Key
InChIKey=NWPKPRWNDVEPNY-DHIFYFQBSA-N
IUPAC Name
(2E)-4-({[(4Z)-5-oxo-2-phenyl-4,5-dihydro-1,3-oxazol-4-ylidene]methyl}amino)but-2-enoic acid
Traditional IUPAC Name
(2E)-4-({[(4Z)-5-oxo-2-phenyl-1,3-oxazol-4-ylidene]methyl}amino)but-2-enoic acid
SMILES
OC(=O)\C=C\CN\C=C1/N=C(OC1=O)C1=CC=CC=C1
Độ hòa tan
1.13e-01 g/l
logP
1.6
logS
-3.4
pKa (strongest acidic)
3.99
pKa (Strongest Basic)
1.16
PSA
87.99 Å2
Refractivity
72.95 m3·mol-1
Polarizability
27.64 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
5
H Bond Donor Count
2
Physiological Charge
-1
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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