5-[(E)-(5-CHLORO-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL]-N-[2-(DIETHYLAMINO)ETHYL]-2,4-DIMETHYL
Thuốc Gốc
Small Molecule
CTHH: C22H27ClN4O2
PTK: 414.928
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
414.928
Monoisotopic mass
414.182253835
InChI
InChI=1S/C22H27ClN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-
InChI Key
InChIKey=XPLJEFSRINKZLC-ATVHPVEESA-N
IUPAC Name
5-{[(3Z)-5-chloro-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
Traditional IUPAC Name
5-{[(3Z)-5-chloro-2-oxo-1H-indol-3-ylidene]methyl}-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
SMILES
CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(Cl)C=C3)=C1C
Độ hòa tan
2.20e-02 g/l
logP
3.39
logS
-4.3
pKa (strongest acidic)
11.27
pKa (Strongest Basic)
9.04
PSA
77.23 Å2
Refractivity
120.85 m3·mol-1
Polarizability
46.59 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
3
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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