O-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl] (4-iodophenyl)thiocarbamate
Thuốc Gốc
Small Molecule
CTHH: C17H13IN2O3S
PTK: 452.266
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
452.266
Monoisotopic mass
451.969156402
InChI
InChI=1S/C17H13IN2O3S/c18-11-5-7-12(8-6-11)19-17(24)23-10-9-20-15(21)13-3-1-2-4-14(13)16(20)22/h1-8H,9-10H2,(H,19,24)
InChI Key
InChIKey=CYYIBMGIJWXZEP-UHFFFAOYSA-N
IUPAC Name
N-(4-iodophenyl)[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethoxy]carbothioamide
Traditional IUPAC Name
N-(4-iodophenyl)[2-(1,3-dioxoisoindol-2-yl)ethoxy]carbothioamide
SMILES
IC1=CC=C(NC(=S)OCCN2C(=O)C3=C(C=CC=C3)C2=O)C=C1
Độ hòa tan
2.54e-03 g/l
logP
4.39
logS
-5.2
pKa (strongest acidic)
10.88
pKa (Strongest Basic)
-1.8
PSA
58.64 Å2
Refractivity
106.14 m3·mol-1
Polarizability
38.63 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
3
H Bond Donor Count
1
Physiological Charge
0
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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