(2S)-N-(4-cyano-3-iodophenyl)-3-(4-cyanophenoxy)-2-hydroxy-2-methylpropanamide
Thuốc Gốc
Small Molecule
CTHH: C18H14IN3O3
PTK: 447.2265
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C18H14IN3O3
Phân tử khối
447.2265
Monoisotopic mass
447.007984749
InChI
InChI=1S/C18H14IN3O3/c1-18(24,11-25-15-6-2-12(9-20)3-7-15)17(23)22-14-5-4-13(10-21)16(19)8-14/h2-8,24H,11H2,1H3,(H,22,23)/t18-/m0/s1
InChI Key
InChIKey=RXSZCFAPSDTELY-SFHVURJKSA-N
IUPAC Name
(2S)-N-(4-cyano-3-iodophenyl)-3-(4-cyanophenoxy)-2-hydroxy-2-methylpropanamide
Traditional IUPAC Name
(2S)-N-(4-cyano-3-iodophenyl)-3-(4-cyanophenoxy)-2-hydroxy-2-methylpropanamide
SMILES
C[C@](O)(COC1=CC=C(C=C1)C#N)C(=O)NC1=CC=C(C#N)C(I)=C1
Độ hòa tan
2.24e-02 g/l
logP
3.32
logS
-4.3
pKa (strongest acidic)
11.95
pKa (Strongest Basic)
-4
PSA
106.14 Å2
Refractivity
102.44 m3·mol-1
Polarizability
38.44 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
5
H Bond Donor Count
2
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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