5-cyclopropyl-2-(4-fluorophenyl)-6-[(2-hydroxyethyl)(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-c
Thuốc Gốc
Small Molecule
CTHH: C22H23FN2O5S
PTK: 446.492
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
446.492
Monoisotopic mass
446.131170751
InChI
InChI=1S/C22H23FN2O5S/c1-24-22(27)20-17-11-16(13-3-4-13)18(25(9-10-26)31(2,28)29)12-19(17)30-21(20)14-5-7-15(23)8-6-14/h5-8,11-13,26H,3-4,9-10H2,1-2H3,(H,24,27)
InChI Key
InChIKey=WTDWVLJJJOTABN-UHFFFAOYSA-N
IUPAC Name
5-cyclopropyl-2-(4-fluorophenyl)-6-[N-(2-hydroxyethyl)methanesulfonamido]-N-methyl-1-benzofuran-3-carboxamide
Traditional IUPAC Name
nesbuvir
SMILES
CNC(=O)C1=C(OC2=CC(N(CCO)S(C)(=O)=O)=C(C=C12)C1CC1)C1=CC=C(F)C=C1
Độ hòa tan
6.31e-02 g/l
logP
1.6
logS
-3.9
pKa (strongest acidic)
15.34
pKa (Strongest Basic)
-1.7
PSA
99.85 Å2
Refractivity
114.37 m3·mol-1
Polarizability
45.61 Å3
Rotatable Bond Count
6
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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