1-(5-Carboxypentyl)-5-[(2,6-Dichlorobenzyl)Oxy]-1 H-Indole-2-Carboxylic Acid
Thuốc Gốc
Small Molecule
CTHH: C22H21Cl2NO5
PTK: 450.312
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
450.312
Monoisotopic mass
449.079678201
InChI
InChI=1S/C22H21Cl2NO5/c23-17-5-4-6-18(24)16(17)13-30-15-8-9-19-14(11-15)12-20(22(28)29)25(19)10-3-1-2-7-21(26)27/h4-6,8-9,11-12H,1-3,7,10,13H2,(H,26,27)(H,28,29)
InChI Key
InChIKey=JTGPYFFQVOIJKR-UHFFFAOYSA-N
IUPAC Name
1-(5-carboxypentyl)-5-[(2,6-dichlorophenyl)methoxy]-1H-indole-2-carboxylic acid
Traditional IUPAC Name
1-(5-carboxypentyl)-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid
SMILES
OC(=O)CCCCCN1C(=CC2=C1C=CC(OCC1=C(Cl)C=CC=C1Cl)=C2)C(O)=O
Độ hòa tan
8.23e-04 g/l
logP
5.54
logS
-5.7
pKa (strongest acidic)
3.31
pKa (Strongest Basic)
-4.9
PSA
88.76 Å2
Refractivity
114.6 m3·mol-1
Polarizability
46.03 Å3
Rotatable Bond Count
10
H Bond Acceptor Count
5
H Bond Donor Count
2
Physiological Charge
-2
Number of Rings
3
Bioavailability
1
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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