R-2-{[4'-Methoxy-(1,1'-Biphenyl)-4-Yl]-Sulfonyl}-Amino-6-Methoxy-Hex-4-Ynoic Acid
Thuốc Gốc
Small Molecule
CTHH: C20H21NO6S
PTK: 403.449
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
403.449
Monoisotopic mass
403.108958099
InChI
InChI=1S/C20H21NO6S/c1-26-14-4-3-5-19(20(22)23)21-28(24,25)18-12-8-16(9-13-18)15-6-10-17(27-2)11-7-15/h6-13,19,21H,5,14H2,1-2H3,(H,22,23)/t19-/m1/s1
InChI Key
InChIKey=QJKGJGURDPRKGW-LJQANCHMSA-N
IUPAC Name
(2R)-6-methoxy-2-{[4-(4-methoxyphenyl)benzene]sulfonamido}hex-4-ynoic acid
Traditional IUPAC Name
(2R)-6-methoxy-2-[4-(4-methoxyphenyl)benzenesulfonamido]hex-4-ynoic acid
SMILES
[H][C@](CC#CCOC)(NS(=O)(=O)C1=CC=C(C=C1)C1=CC=C(OC)C=C1)C(O)=O
Độ hòa tan
4.30e-03 g/l
logP
2.7
logS
-5
pKa (strongest acidic)
3.18
pKa (Strongest Basic)
-4.1
PSA
101.93 Å2
Refractivity
104.9 m3·mol-1
Polarizability
42.39 Å3
Rotatable Bond Count
9
H Bond Acceptor Count
6
H Bond Donor Count
2
Physiological Charge
-1
Number of Rings
2
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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