1-(3-HYDROXYPROPYL)-2-[(3-NITROBENZOYL)AMINO]-1H-BENZIMIDAZOL-5-YL PIVALATE
Thuốc Gốc
Small Molecule
CTHH: C22H24N4O6
PTK: 440.4492
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
440.4492
Monoisotopic mass
440.16958452
InChI
InChI=1S/C22H24N4O6/c1-22(2,3)20(29)32-16-8-9-18-17(13-16)23-21(25(18)10-5-11-27)24-19(28)14-6-4-7-15(12-14)26(30)31/h4,6-9,12-13,27H,5,10-11H2,1-3H3,(H,23,24,28)
InChI Key
InChIKey=CEAYRKIZESVQSN-UHFFFAOYSA-N
IUPAC Name
1-(3-hydroxypropyl)-2-[(3-nitrobenzene)amido]-1H-1,3-benzodiazol-5-yl 2,2-dimethylpropanoate
Traditional IUPAC Name
1-(3-hydroxypropyl)-2-(3-nitrobenzamido)-1,3-benzodiazol-5-yl 2,2-dimethylpropanoate
SMILES
CC(C)(C)C(=O)OC1=CC=C2N(CCCO)C(NC(=O)C3=CC(=CC=C3)[N+]([O-])=O)=NC2=C1
Độ hòa tan
1.52e-02 g/l
logP
3.98
logS
-4.5
pKa (strongest acidic)
10.62
pKa (Strongest Basic)
2.39
PSA
139.27 Å2
Refractivity
118.19 m3·mol-1
Polarizability
46.79 Å3
Rotatable Bond Count
9
H Bond Acceptor Count
6
H Bond Donor Count
2
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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