5-[5,6-BIS(METHYLOXY)-1H-BENZIMIDAZOL-1-YL]-3-{[1-(2-CHLOROPHENYL)ETHYL]OXY}-2-THIOPHENECARBOXAMIDE
Thuốc Gốc
Small Molecule
CTHH: C22H20ClN3O4S
PTK: 457.93
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
457.93
Monoisotopic mass
457.08630454
InChI
InChI=1S/C22H20ClN3O4S/c1-12(13-6-4-5-7-14(13)23)30-19-10-20(31-21(19)22(24)27)26-11-25-15-8-17(28-2)18(29-3)9-16(15)26/h4-12H,1-3H3,(H2,24,27)/t12-/m1/s1
InChI Key
InChIKey=UHCHLTQBLNUYRT-GFCCVEGCSA-N
IUPAC Name
3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-(5,6-dimethoxy-1H-1,3-benzodiazol-1-yl)thiophene-2-carboxamide
Traditional IUPAC Name
3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-(5,6-dimethoxy-1,3-benzodiazol-1-yl)thiophene-2-carboxamide
SMILES
[H][C@](C)(OC1=C(SC(=C1)N1C=NC2=CC(OC)=C(OC)C=C12)C(N)=O)C1=CC=CC=C1Cl
Độ hòa tan
1.04e-02 g/l
logP
3.1
logS
-4.6
pKa (strongest acidic)
14.13
pKa (Strongest Basic)
6
PSA
88.6 Å2
Refractivity
128.32 m3·mol-1
Polarizability
46.75 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
5
H Bond Donor Count
1
Physiological Charge
0
Number of Rings
4
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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