5-Chloro-1h-Indole-2-Carboxylic Acid{[Cyclopentyl-(2-Hydroxy-Ethyl)-Carbamoyl]-Methyl}-Amide
Thuốc Gốc
Small Molecule
CTHH: C18H24ClN3O3
PTK: 365.854
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C18H24ClN3O3
Phân tử khối
365.854
Monoisotopic mass
365.150619356
InChI
InChI=1S/C18H24ClN3O3/c19-13-5-6-15-12(9-13)10-16(21-15)18(25)20-11-17(24)22(7-8-23)14-3-1-2-4-14/h5-6,9-10,14,17,21,23-24H,1-4,7-8,11H2,(H,20,25)/t17-/m1/s1
InChI Key
InChIKey=VXABTOCIIZSEPD-QGZVFWFLSA-N
IUPAC Name
5-chloro-N-[(2R)-2-[cyclopentyl(2-hydroxyethyl)amino]-2-hydroxyethyl]-1H-indole-2-carboxamide
Traditional IUPAC Name
5-chloro-N-[(2R)-2-[cyclopentyl(2-hydroxyethyl)amino]-2-hydroxyethyl]-1H-indole-2-carboxamide
SMILES
[H][C@@](O)(CNC(=O)C1=CC2=CC(Cl)=CC=C2N1)N(CCO)C1CCCC1
Độ hòa tan
2.87e-01 g/l
logP
1.99
logS
-3.1
pKa (strongest acidic)
12.21
pKa (Strongest Basic)
7.75
PSA
88.59 Å2
Refractivity
97.56 m3·mol-1
Polarizability
39.39 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
4
H Bond Donor Count
4
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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