2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[2-METHYL-4-ISOXAZOLYL]-PHENOL
Thuốc Gốc
Small Molecule
CTHH: C19H22N2O3
PTK: 326.3896
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
326.3896
Monoisotopic mass
326.16304258
InChI
InChI=1S/C19H22N2O3/c1-12-8-16(18-11-23-15(4)20-18)9-13(2)19(12)22-7-5-6-17-10-14(3)21-24-17/h8-11H,5-7H2,1-4H3
InChI Key
InChIKey=SLPKYEWAKMNCPT-UHFFFAOYSA-N
IUPAC Name
4-{3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl}-2-methyl-1,3-oxazole
Traditional IUPAC Name
4-{3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl}-2-methyl-1,3-oxazole
SMILES
CC1=NC(=CO1)C1=CC(C)=C(OCCCC2=CC(C)=NO2)C(C)=C1
Độ hòa tan
2.59e-02 g/l
logP
3.66
logS
-4.1
pKa (Strongest Basic)
1.66
PSA
61.29 Å2
Refractivity
92.55 m3·mol-1
Polarizability
37.69 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
3
H Bond Donor Count
0
Physiological Charge
0
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
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