3-[3-chloro-5-(5-{[(1S)-1-phenylethyl]amino}isoxazolo[5,4-c]pyridin-3-yl)phenyl]propan-1-ol
Thuốc Gốc
Small Molecule
CTHH: C23H22ClN3O2
PTK: 407.893
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
407.893
Monoisotopic mass
407.14005467
InChI
InChI=1S/C23H22ClN3O2/c1-15(17-7-3-2-4-8-17)26-22-13-20-21(14-25-22)29-27-23(20)18-10-16(6-5-9-28)11-19(24)12-18/h2-4,7-8,10-15,28H,5-6,9H2,1H3,(H,25,26)/t15-/m0/s1
InChI Key
InChIKey=MMGKIHLBFPJYJL-HNNXBMFYSA-N
IUPAC Name
3-[3-chloro-5-(5-{[(1S)-1-phenylethyl]amino}-[1,2]oxazolo[5,4-c]pyridin-3-yl)phenyl]propan-1-ol
Traditional IUPAC Name
3-[3-chloro-5-(5-{[(1S)-1-phenylethyl]amino}-[1,2]oxazolo[5,4-c]pyridin-3-yl)phenyl]propan-1-ol
SMILES
[H][C@@](C)(NC1=CC2=C(ON=C2C2=CC(Cl)=CC(CCCO)=C2)C=N1)C1=CC=CC=C1
Độ hòa tan
2.21e-02 g/l
logP
4.95
logS
-4.3
pKa (strongest acidic)
15.96
pKa (Strongest Basic)
3.67
PSA
71.18 Å2
Refractivity
116.95 m3·mol-1
Polarizability
43.85 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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