METHYL 3-CHLORO-2-{3-[(2,5-DIHYDROXY-4-METHOXYPHENYL)AMINO]-3-OXOPROPYL}-4,6-DIHYDROXYBENZOATE
Thuốc Gốc
Small Molecule
CTHH: C18H18ClNO8
PTK: 411.79
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
411.79
Monoisotopic mass
411.072094264
InChI
InChI=1S/C18H18ClNO8/c1-27-14-7-10(21)9(5-11(14)22)20-15(25)4-3-8-16(18(26)28-2)12(23)6-13(24)17(8)19/h5-7,21-24H,3-4H2,1-2H3,(H,20,25)
InChI Key
InChIKey=GUVWEHNRWHNDRF-UHFFFAOYSA-N
IUPAC Name
methyl 3-chloro-2-{2-[(2,5-dihydroxy-4-methoxyphenyl)carbamoyl]ethyl}-4,6-dihydroxybenzoate
Traditional IUPAC Name
methyl 3-chloro-2-{2-[(2,5-dihydroxy-4-methoxyphenyl)carbamoyl]ethyl}-4,6-dihydroxybenzoate
SMILES
COC(=O)C1=C(CCC(=O)NC2=C(O)C=C(OC)C(O)=C2)C(Cl)=C(O)C=C1O
Độ hòa tan
3.99e-02 g/l
logP
3.38
logS
-4
pKa (strongest acidic)
7.04
pKa (Strongest Basic)
-4.1
PSA
145.55 Å2
Refractivity
101.46 m3·mol-1
Polarizability
39.36 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
7
H Bond Donor Count
5
Physiological Charge
0
Number of Rings
2
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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