2-({[3,5-DIFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AMINO}CARBONYL)CYCLOPENT-1-ENE-1-CARBOXYLIC ACI
Thuốc Gốc
Small Molecule
CTHH: C20H14F5NO4
PTK: 427.3215
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
427.3215
Monoisotopic mass
427.084298966
InChI
InChI=1S/C20H14F5NO4/c21-15-8-11(10-3-1-4-12(7-10)30-20(23,24)25)9-16(22)17(15)26-18(27)13-5-2-6-14(13)19(28)29/h1,3-4,7-9H,2,5-6H2,(H,26,27)(H,28,29)
InChI Key
InChIKey=VTGXLCZUWFYELR-UHFFFAOYSA-N
IUPAC Name
2-({2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]phenyl}carbamoyl)cyclopent-1-ene-1-carboxylic acid
Traditional IUPAC Name
2-({2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]phenyl}carbamoyl)cyclopent-1-ene-1-carboxylic acid
SMILES
OC(=O)C1=C(CCC1)C(=O)NC1=C(F)C=C(C=C1F)C1=CC=CC(OC(F)(F)F)=C1
Độ hòa tan
4.40e-03 g/l
logP
5.53
logS
-5
pKa (strongest acidic)
3.05
pKa (Strongest Basic)
-1.5
PSA
75.63 Å2
Refractivity
93.04 m3·mol-1
Polarizability
37.06 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
4
H Bond Donor Count
2
Physiological Charge
-1
Number of Rings
3
Bioavailability
1
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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