4-chloro-6-{5-[(2-morpholin-4-ylethyl)amino]-1,2-benzisoxazol-3-yl}benzene-1,3-diol
Thuốc Gốc
Small Molecule
CTHH: C19H20ClN3O4
PTK: 389.833
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
389.833
Monoisotopic mass
389.11423385
InChI
InChI=1S/C19H20ClN3O4/c20-15-10-13(16(24)11-17(15)25)19-14-9-12(1-2-18(14)27-22-19)21-3-4-23-5-7-26-8-6-23/h1-2,9-11,21,24-25H,3-8H2
InChI Key
InChIKey=JLIRVZVVCCIAKG-UHFFFAOYSA-N
IUPAC Name
4-chloro-6-(5-{[2-(morpholin-4-yl)ethyl]amino}-1,2-benzoxazol-3-yl)benzene-1,3-diol
Traditional IUPAC Name
4-chloro-6-(5-{[2-(morpholin-4-yl)ethyl]amino}-1,2-benzoxazol-3-yl)benzene-1,3-diol
SMILES
OC1=CC(O)=C(Cl)C=C1C1=NOC2=C1C=C(NCCN1CCOCC1)C=C2
Độ hòa tan
2.27e-01 g/l
logP
2.31
logS
-3.2
pKa (strongest acidic)
7.47
pKa (Strongest Basic)
6.67
PSA
90.99 Å2
Refractivity
104.65 m3·mol-1
Polarizability
39.65 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
6
H Bond Donor Count
3
Physiological Charge
0
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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