[3-(1-Benzyl-3-Carbamoylmethyl-2-Methyl-1h-Indol-5-Yloxy)-Propyl-]-Phosphonic Acid
Thuốc Gốc
Small Molecule
CTHH: C21H25N2O5P
PTK: 416.4074
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
416.4074
Monoisotopic mass
416.150108432
InChI
InChI=1S/C21H25N2O5P/c1-15-18(13-21(22)24)19-12-17(28-10-5-11-29(25,26)27)8-9-20(19)23(15)14-16-6-3-2-4-7-16/h2-4,6-9,12H,5,10-11,13-14H2,1H3,(H2,22,24)(H2,25,26,27)
InChI Key
InChIKey=AQEYCNKFBRLUOT-UHFFFAOYSA-N
IUPAC Name
(3-{[1-benzyl-3-(carbamoylmethyl)-2-methyl-1H-indol-5-yl]oxy}propyl)phosphonic acid
Traditional IUPAC Name
3-{[1-benzyl-3-(carbamoylmethyl)-2-methylindol-5-yl]oxy}propylphosphonic acid
SMILES
CC1=C(CC(N)=O)C2=C(C=CC(OCCCP(O)(O)=O)=C2)N1CC1=CC=CC=C1
Độ hòa tan
3.38e-02 g/l
logP
1.58
logS
-4.1
pKa (strongest acidic)
1.81
pKa (Strongest Basic)
-2.2
PSA
114.78 Å2
Refractivity
111.59 m3·mol-1
Polarizability
43.47 Å3
Rotatable Bond Count
9
H Bond Acceptor Count
5
H Bond Donor Count
3
Physiological Charge
-1
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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