[3,5-Dibromo-4-(4-Hydroxy-3-Phenethylcarbamoyl-Phenoxy)-Phenyl]-Acetic Acid
Thuốc Gốc
Small Molecule
CTHH: C23H23Br2NO5
PTK: 553.24
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
553.24
Monoisotopic mass
550.994298145
InChI
InChI=1S/C23H23Br2NO5/c24-18-10-15(12-21(28)29)11-19(25)22(18)31-16-6-7-20(27)17(13-16)23(30)26-9-8-14-4-2-1-3-5-14/h1-7,10-11,13,21,23,26-30H,8-9,12H2/t23-/m1/s1
InChI Key
InChIKey=KIRQJXNQGZAKGR-HSZRJFAPSA-N
IUPAC Name
2-(3,5-dibromo-4-{4-hydroxy-3-[(R)-hydroxy[(2-phenylethyl)amino]methyl]phenoxy}phenyl)ethane-1,1-diol
Traditional IUPAC Name
2-(3,5-dibromo-4-{4-hydroxy-3-[(R)-hydroxy[(2-phenylethyl)amino]methyl]phenoxy}phenyl)ethane-1,1-diol
SMILES
OC(O)CC1=CC(Br)=C(OC2=CC=C(O)C(=C2)[C@@H](O)NCCC2=CC=CC=C2)C(Br)=C1
Độ hòa tan
8.16e-03 g/l
logP
4.3
logS
-4.8
pKa (strongest acidic)
8.69
pKa (Strongest Basic)
9.73
PSA
102.18 Å2
Refractivity
125.88 m3·mol-1
Polarizability
49.37 Å3
Rotatable Bond Count
9
H Bond Acceptor Count
5
H Bond Donor Count
5
Physiological Charge
1
Number of Rings
3
Bioavailability
1
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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