1-(3-chloro-4-methylphenyl)-3-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)thio]ethyl}urea
Thuốc Gốc
Small Molecule
CTHH: C18H24ClN3O2S
PTK: 381.92
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
381.92
Monoisotopic mass
381.127775424
InChI
InChI=1S/C18H24ClN3O2S/c1-13-4-5-14(10-17(13)19)21-18(23)20-8-9-25-12-16-7-6-15(24-16)11-22(2)3/h4-7,10H,8-9,11-12H2,1-3H3,(H2,20,21,23)
InChI Key
InChIKey=WEYNBWVKOYCCQT-UHFFFAOYSA-N
IUPAC Name
1-(3-chloro-4-methylphenyl)-3-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}urea
Traditional IUPAC Name
1-(3-chloro-4-methylphenyl)-3-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}urea
SMILES
CN(C)CC1=CC=C(CSCCNC(=O)NC2=CC=C(C)C(Cl)=C2)O1
Độ hòa tan
2.23e-02 g/l
logP
3.4
logS
-4.2
pKa (strongest acidic)
13.65
pKa (Strongest Basic)
8.08
PSA
57.51 Å2
Refractivity
107.09 m3·mol-1
Polarizability
41.01 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
2
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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