N-[amino(imino)methyl]-2-[2-(2-chlorophenyl)-4-(4-propoxyphenyl)-3-thienyl]acetamide
Thuốc Gốc
Small Molecule
CTHH: C22H22ClN3O2S
PTK: 427.947
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
427.947
Monoisotopic mass
427.11212536
InChI
InChI=1S/C22H22ClN3O2S/c1-2-11-28-15-9-7-14(8-10-15)18-13-29-21(16-5-3-4-6-19(16)23)17(18)12-20(27)26-22(24)25/h3-10,13H,2,11-12H2,1H3,(H4,24,25,26,27)
InChI Key
InChIKey=VZSMTBLDWPKVRW-UHFFFAOYSA-N
IUPAC Name
N-carbamimidoyl-2-[2-(2-chlorophenyl)-4-(4-propoxyphenyl)thiophen-3-yl]acetamide
Traditional IUPAC Name
N-carbamimidoyl-2-[2-(2-chlorophenyl)-4-(4-propoxyphenyl)thiophen-3-yl]acetamide
SMILES
CCCOC1=CC=C(C=C1)C1=CSC(=C1CC(=O)NC(N)=N)C1=CC=CC=C1Cl
Độ hòa tan
7.83e-04 g/l
logP
4.93
logS
-5.7
pKa (strongest acidic)
13.19
pKa (Strongest Basic)
6.7
PSA
88.2 Å2
Refractivity
127.73 m3·mol-1
Polarizability
44.66 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
4
H Bond Donor Count
3
Physiological Charge
0
Number of Rings
3
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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