N-[(2-amino-1,3-thiazol-4-yl)methyl]-N'-(2,4,6-trimethylphenyl)butanediamide

• ChemBase ID: 752767
• Molecular Formular: C17H22N4O2S
• Molecular Mass: 346.44718
• Monoisotopic Mass: 346.14634696
• SMILES: n1c(scc1CNC(=O)CCC(=O)Nc1c(cc(cc1C)C)C)N
• Canonical SMILES: O=C(NCc1csc(n1)N)CCC(=O)Nc1c(C)cc(cc1C)C
• InChI: InChI=1S/C17H22N4O2S/c1-10-6-11(2)16(12(3)7-10)21-15(23)5-4-14(22)19-8-13-9-24-17(18)20-13/h6-7,9H,4-5,8H2,1-3H3,(H2,18,20)(H,19,22)(H,21,23)
• InChIKey: XIHJNHCKGRTQHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-amino-1,3-thiazol-4-yl)methyl]-N'-(2,4,6-trimethylphenyl)butanediamide
• IUPAC Traditional name: N-[(2-amino-1,3-thiazol-4-yl)methyl]-N'-(2,4,6-trimethylphenyl)succinamide
• Synonyms: N-[(2-amino-1,3-thiazol-4-yl)methyl]-N'-mesitylsuccinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.694277
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.281728
• LogD (pH = 7.4): 2.3124712
• Log P: 2.3128784
• Molar Refractivity: 97.1293 cm^3
• Polarizability: 35.76507 Å^3
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.68
• LOG S: -2.31
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 6