4-(1-Benzyl-3-Carbamoylmethyl-2-Methyl-1h-Indol-5-Yloxy)-Butyric Acid
Thuốc Gốc
Small Molecule
CTHH: C22H24N2O4
PTK: 380.437
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
380.437
Monoisotopic mass
380.173607266
InChI
InChI=1S/C22H24N2O4/c1-15-18(13-21(23)25)19-12-17(28-11-5-8-22(26)27)9-10-20(19)24(15)14-16-6-3-2-4-7-16/h2-4,6-7,9-10,12H,5,8,11,13-14H2,1H3,(H2,23,25)(H,26,27)
InChI Key
InChIKey=STENXUCYNKOBHJ-UHFFFAOYSA-N
IUPAC Name
4-{[1-benzyl-3-(carbamoylmethyl)-2-methyl-1H-indol-5-yl]oxy}butanoic acid
Traditional IUPAC Name
4-{[1-benzyl-3-(carbamoylmethyl)-2-methylindol-5-yl]oxy}butanoic acid
SMILES
CC1=C(CC(N)=O)C2=C(C=CC(OCCCC(O)=O)=C2)N1CC1=CC=CC=C1
Độ hòa tan
5.29e-03 g/l
logP
2.9
logS
-4.9
pKa (strongest acidic)
4.16
pKa (Strongest Basic)
-2.2
PSA
94.55 Å2
Refractivity
106.94 m3·mol-1
Polarizability
41.7 Å3
Rotatable Bond Count
9
H Bond Acceptor Count
4
H Bond Donor Count
2
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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