Benzofuran-2-Carboxylic Acid {(S)-3-Methyl-1-[3-Oxo-1-(Pyridin-2-Ylsulfonyl)Azepan-4-Ylcarbamoyl]But
Thuốc Gốc
Small Molecule
CTHH: C26H30N4O6S
PTK: 526.605
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C26H30N4O6S
Phân tử khối
526.605
Monoisotopic mass
526.188605402
InChI
InChI=1S/C26H30N4O6S/c1-17(2)14-20(29-26(33)23-15-18-8-3-4-10-22(18)36-23)25(32)28-19-9-7-13-30(16-21(19)31)37(34,35)24-11-5-6-12-27-24/h3-6,8,10-12,15,17,19-20H,7,9,13-14,16H2,1-2H3,(H,28,32)(H,29,33)/t19-,20-/m1/s1
InChI Key
InChIKey=VBPPNJCVXGAZDD-WOJBJXKFSA-N
IUPAC Name
(2R)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4R)-3-oxo-1-(pyridine-2-sulfonyl)azepan-4-yl]pentanamide
Traditional IUPAC Name
(2R)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4R)-3-oxo-1-(pyridine-2-sulfonyl)azepan-4-yl]pentanamide
SMILES
CC(C)C[C@@H](NC(=O)C1=CC2=C(O1)C=CC=C2)C(=O)N[C@@H]1CCCN(CC1=O)S(=O)(=O)C1=CC=CC=N1
Độ hòa tan
3.94e-02 g/l
logP
2.37
logS
-4.1
pKa (strongest acidic)
12.03
pKa (Strongest Basic)
-2
PSA
138.68 Å2
Refractivity
136.25 m3·mol-1
Polarizability
54.38 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
6
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
4
Bioavailability
1
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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