(5Z)-3-(4-CHLOROPHENYL)-4-HYDROXY-5-(1-NAPHTHYLMETHYLENE)FURAN-2(5H)-ONE
Thuốc Gốc
Small Molecule
CTHH: C21H13ClO3
PTK: 348.779
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
348.779
Monoisotopic mass
348.055321989
InChI
InChI=1S/C21H13ClO3/c22-16-10-8-14(9-11-16)19-20(23)18(25-21(19)24)12-15-6-3-5-13-4-1-2-7-17(13)15/h1-12,23H/b18-12-
InChI Key
InChIKey=PLGHLEBIWUQEPR-PDGQHHTCSA-N
IUPAC Name
(5Z)-3-(4-chlorophenyl)-4-hydroxy-5-(naphthalen-1-ylmethylidene)-2,5-dihydrofuran-2-one
Traditional IUPAC Name
(5Z)-3-(4-chlorophenyl)-4-hydroxy-5-(naphthalen-1-ylmethylidene)furan-2-one
SMILES
OC1=C(C(=O)O\C1=C/C1=CC=CC2=CC=CC=C12)C1=CC=C(Cl)C=C1
Độ hòa tan
3.48e-04 g/l
logP
4.95
logS
-6
pKa (strongest acidic)
6.76
pKa (Strongest Basic)
-6.4
PSA
46.53 Å2
Refractivity
99.38 m3·mol-1
Polarizability
36.97 Å3
Rotatable Bond Count
2
H Bond Acceptor Count
2
H Bond Donor Count
1
Physiological Charge
-1
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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