4-{[(1R,2S)-1,2-dihydroxy-2-methyl-3-(4-nitrophenoxy)propyl]amino}-2-(trifluoromethyl)benzonitrile
Thuốc Gốc
Small Molecule
CTHH: C18H16F3N3O5
PTK: 411.3319
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C18H16F3N3O5
Phân tử khối
411.3319
Monoisotopic mass
411.104205252
InChI
InChI=1S/C18H16F3N3O5/c1-17(26,10-29-14-6-4-13(5-7-14)24(27)28)16(25)23-12-3-2-11(9-22)15(8-12)18(19,20)21/h2-8,16,23,25-26H,10H2,1H3/t16-,17+/m1/s1
InChI Key
InChIKey=INVUBEGZQHQAMY-SJORKVTESA-N
IUPAC Name
4-{[(1R,2S)-1,2-dihydroxy-2-methyl-3-(4-nitrophenoxy)propyl]amino}-2-(trifluoromethyl)benzonitrile
Traditional IUPAC Name
4-{[(1R,2S)-1,2-dihydroxy-2-methyl-3-(4-nitrophenoxy)propyl]amino}-2-(trifluoromethyl)benzonitrile
SMILES
[H][C@](O)(NC1=CC(=C(C=C1)C#N)C(F)(F)F)[C@@](C)(O)COC1=CC=C(C=C1)[N+]([O-])=O
Độ hòa tan
1.07e-02 g/l
logP
3.05
logS
-4.6
pKa (strongest acidic)
11.57
pKa (Strongest Basic)
-2
PSA
131.33 Å2
Refractivity
97.45 m3·mol-1
Polarizability
36.92 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
7
H Bond Donor Count
3
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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