5-[(Z)-(5-CHLORO-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL]-N-(DIETHYLAMINO)ETHYL]-2,4-DIMETHYL-1H
Thuốc Gốc
Small Molecule
CTHH: C17H16ClN3O2
PTK: 329.781
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
329.781
Monoisotopic mass
329.093104478
InChI
InChI=1S/C17H16ClN3O2/c1-8-14(20-9(2)15(8)17(23)19-3)7-12-11-6-10(18)4-5-13(11)21-16(12)22/h4-7,20H,1-3H3,(H,19,23)(H,21,22)/b12-7-
InChI Key
InChIKey=FIRPCWHHIWFKCD-GHXNOFRVSA-N
IUPAC Name
5-{[(3Z)-5-chloro-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-N,2,4-trimethyl-1H-pyrrole-3-carboxamide
Traditional IUPAC Name
5-{[(3Z)-5-chloro-2-oxo-1H-indol-3-ylidene]methyl}-N,2,4-trimethyl-1H-pyrrole-3-carboxamide
SMILES
CNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=CC=C(Cl)C=C23)=C1C
Độ hòa tan
2.20e-02 g/l
logP
2.66
logS
-4.2
pKa (strongest acidic)
11.26
pKa (Strongest Basic)
-0.6
PSA
73.99 Å2
Refractivity
93.34 m3·mol-1
Polarizability
34.96 Å3
Rotatable Bond Count
2
H Bond Acceptor Count
2
H Bond Donor Count
3
Physiological Charge
0
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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