(2s)-2-[(5-Benzofuran-2-Yl-Thiophen-2-Ylmethyl)-(2,4-Dichloro-Benzoyl)-Amino]-3-Phenyl-Propionic Aci
Thuốc Gốc
Small Molecule
CTHH: C29H21Cl2NO4S
PTK: 550.452
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
550.452
Monoisotopic mass
549.056834269
InChI
InChI=1S/C29H21Cl2NO4S/c30-20-10-12-22(23(31)16-20)28(33)32(24(29(34)35)14-18-6-2-1-3-7-18)17-21-11-13-27(37-21)26-15-19-8-4-5-9-25(19)36-26/h1-13,15-16,24H,14,17H2,(H,34,35)/t24-/m1/s1
InChI Key
InChIKey=YBULOUKTPCHXAL-XMMPIXPASA-N
IUPAC Name
(2R)-2-(N-{[5-(1-benzofuran-2-yl)thiophen-2-yl]methyl}-1-(2,4-dichlorophenyl)formamido)-3-phenylpropanoic acid
Traditional IUPAC Name
(2R)-2-(N-{[5-(1-benzofuran-2-yl)thiophen-2-yl]methyl}-1-(2,4-dichlorophenyl)formamido)-3-phenylpropanoic acid
SMILES
OC(=O)[C@@H](CC1=CC=CC=C1)N(CC1=CC=C(S1)C1=CC2=C(O1)C=CC=C2)C(=O)C1=CC=C(Cl)C=C1Cl
Độ hòa tan
2.55e-03 g/l
logP
7.54
logS
-5.3
pKa (strongest acidic)
4.42
pKa (Strongest Basic)
-1.7
PSA
70.75 Å2
Refractivity
144.88 m3·mol-1
Polarizability
56.03 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
3
H Bond Donor Count
1
Physiological Charge
-1
Number of Rings
5
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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