2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[2N-METHYL-2H-TETRAZOL-5-YL]-PHENOL
Thuốc Gốc
Small Molecule
CTHH: C17H21N5O2
PTK: 327.3809
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
327.3809
Monoisotopic mass
327.169524941
InChI
InChI=1S/C17H21N5O2/c1-11-8-14(17-18-21-22(4)19-17)9-12(2)16(11)23-7-5-6-15-10-13(3)20-24-15/h8-10H,5-7H2,1-4H3
InChI Key
InChIKey=RVZKQTQAFHEOKT-UHFFFAOYSA-N
IUPAC Name
5-{3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl}-2-methyl-2H-1,2,3,4-tetrazole
Traditional IUPAC Name
5-{3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl}-2-methyl-1,2,3,4-tetrazole
SMILES
CN1N=NC(=N1)C1=CC(C)=C(OCCCC2=CC(C)=NO2)C(C)=C1
Độ hòa tan
1.05e-01 g/l
logP
3.81
logS
-3.5
pKa (Strongest Basic)
1.64
PSA
78.86 Å2
Refractivity
115.22 m3·mol-1
Polarizability
36.82 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
5
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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