[(1S)-1-(5-CHLORO-1-BENZOTHIEN-3-YL)-2-(2-NAPHTHYLAMINO)-2-OXOETHYL]PHOSPHONIC ACID
Thuốc Gốc
Small Molecule
CTHH: C20H15ClNO4PS
PTK: 431.829
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
431.829
Monoisotopic mass
431.014792882
InChI
InChI=1S/C20H15ClNO4PS/c21-14-6-8-18-16(10-14)17(11-28-18)19(27(24,25)26)20(23)22-15-7-5-12-3-1-2-4-13(12)9-15/h1-11,19H,(H,22,23)(H2,24,25,26)/t19-/m0/s1
InChI Key
InChIKey=HUJXISJLAPAFBO-IBGZPJMESA-N
IUPAC Name
[(S)-(5-chloro-1-benzothiophen-3-yl)[(naphthalen-2-yl)carbamoyl]methyl]phosphonic acid
Traditional IUPAC Name
(S)-(5-chloro-1-benzothiophen-3-yl)[(naphthalen-2-yl)carbamoyl]methylphosphonic acid
SMILES
[H][C@@](C(=O)NC1=CC=C2C=CC=CC2=C1)(C1=CSC2=C1C=C(Cl)C=C2)P(O)(O)=O
Độ hòa tan
7.15e-03 g/l
logP
4.21
logS
-4.8
pKa (strongest acidic)
1.52
pKa (Strongest Basic)
-8.4
PSA
86.63 Å2
Refractivity
110.86 m3·mol-1
Polarizability
40.15 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
4
H Bond Donor Count
3
Physiological Charge
-1
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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