(2Z)-N-(3-chloro-2'-methoxybiphenyl-4-yl)-2-cyano-3-hydroxybut-2-enamide
Thuốc Gốc
Small Molecule
CTHH: C18H15ClN2O3
PTK: 342.776
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
342.776
Monoisotopic mass
342.077120063
InChI
InChI=1S/C18H15ClN2O3/c1-11(22)14(10-20)18(23)21-16-8-7-12(9-15(16)19)13-5-3-4-6-17(13)24-2/h3-9,22H,1-2H3,(H,21,23)/b14-11-
InChI Key
InChIKey=YUDQXOMZBLEWBH-KAMYIIQDSA-N
IUPAC Name
(2Z)-N-[2-chloro-4-(2-methoxyphenyl)phenyl]-2-cyano-3-hydroxybut-2-enamide
Traditional IUPAC Name
(2Z)-N-[2-chloro-4-(2-methoxyphenyl)phenyl]-2-cyano-3-hydroxybut-2-enamide
SMILES
COC1=CC=CC=C1C1=CC(Cl)=C(NC(=O)C(\C#N)=C(\C)O)C=C1
Độ hòa tan
4.11e-03 g/l
logP
3.35
logS
-4.9
pKa (strongest acidic)
5.84
pKa (Strongest Basic)
-3.3
PSA
82.35 Å2
Refractivity
94.82 m3·mol-1
Polarizability
34.93 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
4
H Bond Donor Count
2
Physiological Charge
-1
Number of Rings
2
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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