1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[(4-methoxyphenyl)sulfonyl]piperazine
Thuốc Gốc
Small Molecule
CTHH: C19H22N2O7S2
PTK: 454.517
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
454.517
Monoisotopic mass
454.086842448
InChI
InChI=1S/C19H22N2O7S2/c1-26-15-2-4-16(5-3-15)29(22,23)20-8-10-21(11-9-20)30(24,25)17-6-7-18-19(14-17)28-13-12-27-18/h2-7,14H,8-13H2,1H3
InChI Key
InChIKey=HMGDKYUJSFVHIY-UHFFFAOYSA-N
IUPAC Name
1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-4-[(4-methoxybenzene)sulfonyl]piperazine
Traditional IUPAC Name
1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-4-(4-methoxybenzenesulfonyl)piperazine
SMILES
COC1=CC=C(C=C1)S(=O)(=O)N1CCN(CC1)S(=O)(=O)C1=CC=C2OCCOC2=C1
Độ hòa tan
1.60e-01 g/l
logP
1.07
logS
-3.5
pKa (Strongest Basic)
-4.4
PSA
102.45 Å2
Refractivity
109.5 m3·mol-1
Polarizability
45.3 Å3
Rotatable Bond Count
3
H Bond Acceptor Count
7
H Bond Donor Count
0
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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