1-METHYL ETHYL 1-CHLORO-5-[[(5,6DIHYDRO-2-METHYL-1,4-OXATHIIN-3-YL)CARBONYL]AMINO]BENZOATE
Thuốc Gốc
Small Molecule
CTHH: C16H18ClNO4S
PTK: 355.836
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
355.836
Monoisotopic mass
355.064506466
InChI
InChI=1S/C16H18ClNO4S/c1-9(2)22-16(20)12-8-11(4-5-13(12)17)18-15(19)14-10(3)21-6-7-23-14/h4-5,8-9H,6-7H2,1-3H3,(H,18,19)
InChI Key
InChIKey=FMQGUMRNTBJHEA-UHFFFAOYSA-N
IUPAC Name
propan-2-yl 2-chloro-5-(2-methyl-5,6-dihydro-1,4-oxathiine-3-amido)benzoate
Traditional IUPAC Name
isopropyl 2-chloro-5-(2-methyl-5,6-dihydro-1,4-oxathiine-3-amido)benzoate
SMILES
CC(C)OC(=O)C1=C(Cl)C=CC(NC(=O)C2=C(C)OCCS2)=C1
Độ hòa tan
2.13e-02 g/l
logP
2.89
logS
-4.2
pKa (strongest acidic)
12.89
pKa (Strongest Basic)
-2.1
PSA
64.63 Å2
Refractivity
95.09 m3·mol-1
Polarizability
36.18 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
3
H Bond Donor Count
1
Physiological Charge
0
Number of Rings
2
Bioavailability
1
Rule of Five
true
Ghose Filter
true
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