2-[2-(1,3-Dioxo-1,3-Dihydro-2h-Isoindol-2-Yl)Ethyl]-4-(4'-Ethoxy-1,1'-Biphenyl-4-Yl)-4-Oxobutanoic A
Thuốc Gốc
Small Molecule
CTHH: C28H25NO6
PTK: 471.5012
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C28H25NO6
Phân tử khối
471.5012
Monoisotopic mass
471.168187537
InChI
InChI=1S/C28H25NO6/c1-2-35-22-13-11-19(12-14-22)18-7-9-20(10-8-18)25(30)17-21(28(33)34)15-16-29-26(31)23-5-3-4-6-24(23)27(29)32/h3-14,21H,2,15-17H2,1H3,(H,33,34)/t21-/m1/s1
InChI Key
InChIKey=AQYSXARQCHHHLK-OAQYLSRUSA-N
IUPAC Name
(2R)-2-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethyl]-4-[4-(4-ethoxyphenyl)phenyl]-4-oxobutanoic acid
Traditional IUPAC Name
(2R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-[4-(4-ethoxyphenyl)phenyl]-4-oxobutanoic acid
SMILES
CCOC1=CC=C(C=C1)C1=CC=C(C=C1)C(=O)C[C@@H](CCN1C(=O)C2=CC=CC=C2C1=O)C(O)=O
Độ hòa tan
9.86e-04 g/l
logP
4.19
logS
-5.7
pKa (strongest acidic)
3.8
pKa (Strongest Basic)
-4.8
PSA
100.98 Å2
Refractivity
130.76 m3·mol-1
Polarizability
51.55 Å3
Rotatable Bond Count
10
H Bond Acceptor Count
6
H Bond Donor Count
1
Physiological Charge
-1
Number of Rings
4
Bioavailability
1
Rule of Five
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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