4-(3,5-DIMETHYLPHENOXY)-5-(FURAN-2-YLMETHYLSULFANYLMETHYL)-3-IODO-6-METHYLPYRIDIN-2(1H)-ONE
Thuốc Gốc
Small Molecule
CTHH: C20H20INO3S
PTK: 481.347
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
481.347
Monoisotopic mass
481.020857621
InChI
InChI=1S/C20H20INO3S/c1-12-7-13(2)9-16(8-12)25-19-17(14(3)22-20(23)18(19)21)11-26-10-15-5-4-6-24-15/h4-9H,10-11H2,1-3H3,(H,22,23)
InChI Key
InChIKey=YZLKVEDFWLGNQP-UHFFFAOYSA-N
IUPAC Name
4-(3,5-dimethylphenoxy)-5-{[(furan-2-ylmethyl)sulfanyl]methyl}-3-iodo-6-methyl-1,2-dihydropyridin-2-one
Traditional IUPAC Name
4-(3,5-dimethylphenoxy)-5-{[(furan-2-ylmethyl)sulfanyl]methyl}-3-iodo-6-methyl-1H-pyridin-2-one
SMILES
CC1=C(CSCC2=CC=CO2)C(OC2=CC(C)=CC(C)=C2)=C(I)C(=O)N1
Độ hòa tan
1.74e-02 g/l
logP
4.76
logS
-4.4
pKa (strongest acidic)
9.97
pKa (Strongest Basic)
-3.3
PSA
51.47 Å2
Refractivity
117.39 m3·mol-1
Polarizability
43.95 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
2
H Bond Donor Count
1
Physiological Charge
0
Number of Rings
3
Bioavailability
1
Rule of Five
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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