2-MERCAPTO-N-[1,2,3,10-TETRAMETHOXY-9-OXO-5,6,7,9-TETRAHYDRO-BENZO[A]HEPTALEN-7-YL]ACETAMIDE
Thuốc Gốc
Small Molecule
CTHH: C22H25NO6S
PTK: 431.502
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
431.502
Monoisotopic mass
431.140258227
InChI
InChI=1S/C22H25NO6S/c1-26-17-8-6-13-14(10-16(17)24)15(23-19(25)11-30)7-5-12-9-18(27-2)21(28-3)22(29-4)20(12)13/h6,8-10,15,30H,5,7,11H2,1-4H3,(H,23,25)/t15-/m0/s1
InChI Key
InChIKey=TYDIWMTWTXFWSY-HNNXBMFYSA-N
IUPAC Name
2-sulfanyl-N-[(10S)-3,4,5,14-tetramethoxy-13-oxotricyclo[9.5.0.0^{2,7}]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide
Traditional IUPAC Name
2-sulfanyl-N-[(10S)-3,4,5,14-tetramethoxy-13-oxotricyclo[9.5.0.0^{2,7}]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide
SMILES
[H][C@@]1(CCC2=C(C(OC)=C(OC)C(OC)=C2)C2=CC=C(OC)C(=O)C=C12)NC(=O)CS
Độ hòa tan
6.29e-03 g/l
logP
1.69
logS
-4.8
pKa (strongest acidic)
9.45
pKa (Strongest Basic)
-2.8
PSA
83.09 Å2
Refractivity
119.2 m3·mol-1
Polarizability
44.95 Å3
Rotatable Bond Count
6
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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