N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2,3,5,6-tetramethylbenzamide

• ChemBase ID: 699659
• Molecular Formular: C17H23N3OS
• Molecular Mass: 317.44902
• Monoisotopic Mass: 317.15618337
• SMILES: c1(c(c(cc(c1C)C)C)C)C(=O)NCCCc1nc(sc1)N
• Canonical SMILES: Nc1scc(n1)CCCNC(=O)c1c(C)c(C)cc(c1C)C
• InChI: InChI=1S/C17H23N3OS/c1-10-8-11(2)13(4)15(12(10)3)16(21)19-7-5-6-14-9-22-17(18)20-14/h8-9H,5-7H2,1-4H3,(H2,18,20)(H,19,21)
• InChIKey: AKMRXDTUCQVZJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2,3,5,6-tetramethylbenzamide
• IUPAC Traditional name: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2,3,5,6-tetramethylbenzamide
• Synonyms: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2,3,5,6-tetramethylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.730136
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8847046
• LogD (pH = 7.4): 3.9461374
• Log P: 3.9469836
• Molar Refractivity: 93.1248 cm^3
• Polarizability: 34.244373 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.69
• LOG S: -3.81
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 5