4-BROMO-3-(CARBOXYMETHOXY)-5-[3-(CYCLOHEXYLAMINO)PHENYL]THIOPHENE-2-CARBOXYLIC ACID
Thuốc Gốc
Small Molecule
CTHH: C19H20BrNO5S
PTK: 454.335
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
454.335
Monoisotopic mass
453.024556092
InChI
InChI=1S/C19H20BrNO5S/c20-15-16(26-10-14(22)23)18(19(24)25)27-17(15)11-5-4-8-13(9-11)21-12-6-2-1-3-7-12/h4-5,8-9,12,21H,1-3,6-7,10H2,(H,22,23)(H,24,25)
InChI Key
InChIKey=RXDVFLTWXCTCEX-UHFFFAOYSA-N
IUPAC Name
4-bromo-3-(carboxymethoxy)-5-[3-(cyclohexylamino)phenyl]thiophene-2-carboxylic acid
Traditional IUPAC Name
4-bromo-3-(carboxymethoxy)-5-[3-(cyclohexylamino)phenyl]thiophene-2-carboxylic acid
SMILES
OC(=O)COC1=C(SC(=C1Br)C1=CC=CC(NC2CCCCC2)=C1)C(O)=O
Độ hòa tan
9.01e-04 g/l
logP
2.93
logS
-5.7
pKa (strongest acidic)
3.07
pKa (Strongest Basic)
4.88
PSA
95.86 Å2
Refractivity
106.5 m3·mol-1
Polarizability
42.62 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
6
H Bond Donor Count
3
Physiological Charge
-2
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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