{4-[2,2-BIS(5-METHYL-1,2,4-OXADIAZOL-3-YL)-3-PHENYLPROPYL]PHENYL}SULFAMIC ACID
Thuốc Gốc
Small Molecule
CTHH: C21H21N5O5S
PTK: 455.487
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
455.487
Monoisotopic mass
455.126339497
InChI
InChI=1S/C21H21N5O5S/c1-14-22-19(24-30-14)21(20-23-15(2)31-25-20,12-16-6-4-3-5-7-16)13-17-8-10-18(11-9-17)26-32(27,28)29/h3-11,26H,12-13H2,1-2H3,(H,27,28,29)
InChI Key
InChIKey=SXDBFKLPNPUPRI-UHFFFAOYSA-N
IUPAC Name
N-{4-[2,2-bis(5-methyl-1,2,4-oxadiazol-3-yl)-3-phenylpropyl]phenyl}sulfamic acid
Traditional IUPAC Name
N-{4-[2,2-bis(5-methyl-1,2,4-oxadiazol-3-yl)-3-phenylpropyl]phenyl}sulfamic acid
SMILES
CC1=NC(=NO1)C(CC1=CC=CC=C1)(CC1=CC=C(NS(O)(=O)=O)C=C1)C1=NOC(C)=N1
Độ hòa tan
5.37e-02 g/l
logP
2.2
logS
-3.9
pKa (strongest acidic)
-1.6
pKa (Strongest Basic)
-1
PSA
144.24 Å2
Refractivity
128.06 m3·mol-1
Polarizability
45.48 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
7
H Bond Donor Count
2
Physiological Charge
-1
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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