OXIMINOARYLSULFONAMIDE
Thuốc Gốc
Small Molecule
CTHH: C34H46N6O6S2
PTK: 698.896
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C34H46N6O6S2
Phân tử khối
698.896
Monoisotopic mass
698.292024614
InChI
InChI=1S/C34H46N6O6S2/c1-23(2)19-39(48(45,46)29-13-11-27(12-14-29)18-35-44)21-31(41)30(17-26-9-7-6-8-10-26)37-33(42)32(24(3)4)40-16-15-38(34(40)43)20-28-22-47-25(5)36-28/h6-14,18,22-24,30-32,41,44H,15-17,19-21H2,1-5H3,(H,37,42)/b35-18+/t30-,31+,32-/m0/s1
InChI Key
InChIKey=PJLSJXTZOMOVBI-KKWNBLJUSA-N
IUPAC Name
(2S)-N-[(2S,3R)-3-hydroxy-4-[N-(2-methylpropyl){4-[(1E)-(hydroxyimino)methyl]benzene}sulfonamido]-1-phenylbutan-2-yl]-3-methyl-2-{3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl}butanamide
Traditional IUPAC Name
oximinoarylsulfonamide
SMILES
C(C)(C)CN(C[C@@H](O)[C@@H](NC(=O)[C@H](C(C)C)N1CCN(CC2=CSC(C)=N2)C1=O)CC1=CC=CC=C1)S(=O)(=O)C1=CC=C(C=C1)\C=N\O
Độ hòa tan
9.41e-03 g/l
logP
3.56
logS
-4.9
pKa (strongest acidic)
7.05
pKa (Strongest Basic)
2.89
PSA
155.74 Å2
Refractivity
185.98 m3·mol-1
Polarizability
74.3 Å3
Rotatable Bond Count
15
H Bond Acceptor Count
8
H Bond Donor Count
3
Physiological Charge
0
Number of Rings
4
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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