METHYL N-[(2',4'-DIFLUORO-4-HYDROXY-5-IODOBIPHENYL-3-YL)CARBONYL]-BETA-ALANINATE
Thuốc Gốc
Small Molecule
CTHH: C17H14F2INO4
PTK: 461.1986
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C17H14F2INO4
Phân tử khối
461.1986
Monoisotopic mass
460.993557771
InChI
InChI=1S/C17H14F2INO4/c1-25-15(22)4-5-21-17(24)12-6-9(7-14(20)16(12)23)11-3-2-10(18)8-13(11)19/h2-3,6-8,23H,4-5H2,1H3,(H,21,24)
InChI Key
InChIKey=ZMRRBWRMQPQQAN-UHFFFAOYSA-N
IUPAC Name
methyl 3-{[5-(2,4-difluorophenyl)-2-hydroxy-3-iodophenyl]formamido}propanoate
Traditional IUPAC Name
methyl 3-{[5-(2,4-difluorophenyl)-2-hydroxy-3-iodophenyl]formamido}propanoate
SMILES
COC(=O)CCNC(=O)C1=C(O)C(I)=CC(=C1)C1=C(F)C=C(F)C=C1
Độ hòa tan
1.10e-02 g/l
logP
4.12
logS
-4.6
pKa (strongest acidic)
6.83
pKa (Strongest Basic)
-1.5
PSA
75.63 Å2
Refractivity
96.5 m3·mol-1
Polarizability
38.03 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
3
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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