[2-(5-MERCAPTO-[1,3,4]THIADIAZOL-2-YLCARBAMOYL)-1-PHENYL-ETHYL]-CARBAMIC ACID BENZYL ESTER
Thuốc Gốc
Small Molecule
CTHH: C19H18N4O3S2
PTK: 414.501
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
414.501
Monoisotopic mass
414.082031842
InChI
InChI=1S/C19H18N4O3S2/c24-16(21-17-22-23-19(27)28-17)11-15(14-9-5-2-6-10-14)20-18(25)26-12-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,20,25)(H,23,27)(H,21,22,24)/t15-/m1/s1
InChI Key
InChIKey=AWAKNMKLVLWIIQ-OAHLLOKOSA-N
IUPAC Name
benzyl N-[(1R)-1-phenyl-2-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]ethyl]carbamate
Traditional IUPAC Name
benzyl N-[(1R)-1-phenyl-2-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]ethyl]carbamate
SMILES
[H][C@](CC(=O)NC1=NN=C(S)S1)(NC(=O)OCC1=CC=CC=C1)C1=CC=CC=C1
Độ hòa tan
3.06e-03 g/l
logP
3.71
logS
-5.1
pKa (strongest acidic)
6.8
pKa (Strongest Basic)
-1.4
PSA
93.21 Å2
Refractivity
111.23 m3·mol-1
Polarizability
42.23 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
4
H Bond Donor Count
3
Physiological Charge
-1
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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