4-[3-(2-Chloro-4,5-difluoro-benzoyl)ureido]-3-trifluoromethoxybenzoic acid
Thuốc Gốc
Small Molecule
CTHH: C16H8ClF5N2O5
PTK: 438.69
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
438.69
Monoisotopic mass
438.004190108
InChI
InChI=1S/C16H8ClF5N2O5/c17-8-5-10(19)9(18)4-7(8)13(25)24-15(28)23-11-2-1-6(14(26)27)3-12(11)29-16(20,21)22/h1-5H,(H,26,27)(H2,23,24,25,28)
InChI Key
InChIKey=NWQGDIBCFLDHDO-UHFFFAOYSA-N
IUPAC Name
4-({[(2-chloro-4,5-difluorophenyl)carbonyl]carbamoyl}amino)-3-(trifluoromethoxy)benzoic acid
Traditional IUPAC Name
4-({[(2-chloro-4,5-difluorophenyl)carbonyl]carbamoyl}amino)-3-(trifluoromethoxy)benzoic acid
SMILES
OC(=O)C1=CC=C(NC(=O)NC(=O)C2=CC(F)=C(F)C=C2Cl)C(OC(F)(F)F)=C1
Độ hòa tan
1.18e-03 g/l
logP
4.7
logS
-5.6
pKa (strongest acidic)
3.9
pKa (Strongest Basic)
-5.3
PSA
104.73 Å2
Refractivity
85.4 m3·mol-1
Polarizability
34.22 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
5
H Bond Donor Count
3
Physiological Charge
-1
Number of Rings
2
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
Bạn thấy hài lòng ?
Bạn chưa hài lòng ?
... loading
... loading