3-(2-amino-1,3-thiazol-4-yl)-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]propanamide

• ChemBase ID: 788259
• Molecular Formular: C16H21ClN4OS
• Molecular Mass: 352.88214
• Monoisotopic Mass: 352.11245999
• SMILES: n1c(scc1CCC(=O)NCC(c1c(Cl)cccc1)N(C)C)N
• Canonical SMILES: O=C(CCc1csc(n1)N)NCC(c1ccccc1Cl)N(C)C
• InChI: InChI=1S/C16H21ClN4OS/c1-21(2)14(12-5-3-4-6-13(12)17)9-19-15(22)8-7-11-10-23-16(18)20-11/h3-6,10,14H,7-9H2,1-2H3,(H2,18,20)(H,19,22)
• InChIKey: GMTIWDVALZZLFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]propanamide
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]propanamide
• Synonyms: 3-(2-amino-1,3-thiazol-4-yl)-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.783823
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.72090906
• LogD (pH = 7.4): 2.1279163
• Log P: 2.2672584
• Molar Refractivity: 94.7505 cm^3
• Polarizability: 36.342236 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.97
• LOG S: -3.46
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 7