Allyl-{6-[3-(4-Bromo-Phenyl)-Benzofuran-6-Yloxy]-Hexyl-}-Methyl-Amin
Thuốc Gốc
Small Molecule
CTHH: C24H28BrNO2
PTK: 442.389
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
442.389
Monoisotopic mass
441.130341792
InChI
InChI=1S/C24H28BrNO2/c1-3-14-26(2)15-6-4-5-7-16-27-21-12-13-22-23(18-28-24(22)17-21)19-8-10-20(25)11-9-19/h3,8-13,17-18H,1,4-7,14-16H2,2H3
InChI Key
InChIKey=JYNZIOFUHBJABQ-UHFFFAOYSA-N
IUPAC Name
(6-{[3-(4-bromophenyl)-1-benzofuran-6-yl]oxy}hexyl)(methyl)(prop-2-en-1-yl)amine
Traditional IUPAC Name
(6-{[3-(4-bromophenyl)-1-benzofuran-6-yl]oxy}hexyl)(methyl)prop-2-en-1-ylamine
SMILES
CN(CCCCCCOC1=CC=C2C(OC=C2C2=CC=C(Br)C=C2)=C1)CC=C
Độ hòa tan
2.93e-03 g/l
logP
6.61
logS
-5.2
pKa (Strongest Basic)
9.42
PSA
25.61 Å2
Refractivity
120.02 m3·mol-1
Polarizability
47.78 Å3
Rotatable Bond Count
11
H Bond Acceptor Count
2
H Bond Donor Count
0
Physiological Charge
1
Number of Rings
3
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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