1-((1R,2S)-1-{2-[2-(4-CHLOROPHENYL)-1,3-BENZOXAZOL-7-YL]ETHYL}-2-HYDROXYPROPYL)-1H-IMIDAZOLE-4-CARBO
Thuốc Gốc
Small Molecule
CTHH: C22H21ClN4O3
PTK: 424.88
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C22H21ClN4O3
Phân tử khối
424.88
Monoisotopic mass
424.130218265
InChI
InChI=1S/C22H21ClN4O3/c1-13(28)19(27-11-18(21(24)29)25-12-27)10-7-14-3-2-4-17-20(14)30-22(26-17)15-5-8-16(23)9-6-15/h2-6,8-9,11-13,19,28H,7,10H2,1H3,(H2,24,29)/t13-,19-/m0/s1
InChI Key
InChIKey=SMFRBBHLVBWHGB-DJJJIMSYSA-N
IUPAC Name
1-[(3S,4S)-1-[2-(4-chlorophenyl)-1,3-benzoxazol-7-yl]-4-hydroxypentan-3-yl]-1H-imidazole-4-carboxamide
Traditional IUPAC Name
1-[(3S,4S)-1-[2-(4-chlorophenyl)-1,3-benzoxazol-7-yl]-4-hydroxypentan-3-yl]imidazole-4-carboxamide
SMILES
[H][C@@](C)(O)[C@]([H])(CCC1=CC=CC2=C1OC(=N2)C1=CC=C(Cl)C=C1)N1C=NC(=C1)C(N)=O
Độ hòa tan
4.36e-02 g/l
logP
3.53
logS
-4
pKa (strongest acidic)
13.88
pKa (Strongest Basic)
3.53
PSA
107.17 Å2
Refractivity
123.54 m3·mol-1
Polarizability
43.94 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
4
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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