N-tert-butyl-2-{[5-(pyrrolidin-2-yl)thiophen-2-yl]formamido}acetamide

• ChemBase ID: 354772
• Molecular Formular: C15H23N3O2S
• Molecular Mass: 309.42702
• Monoisotopic Mass: 309.15109799
• SMILES: s1c(C(=O)NCC(=O)NC(C)(C)C)ccc1C1NCCC1
• Canonical SMILES: O=C(NC(C)(C)C)CNC(=O)c1ccc(s1)C1CCCN1
• InChI: InChI=1S/C15H23N3O2S/c1-15(2,3)18-13(19)9-17-14(20)12-7-6-11(21-12)10-5-4-8-16-10/h6-7,10,16H,4-5,8-9H2,1-3H3,(H,17,20)(H,18,19)
• InChIKey: ZMXRKHPLZJCFEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-2-{[5-(pyrrolidin-2-yl)thiophen-2-yl]formamido}acetamide
• IUPAC Traditional name: N-tert-butyl-2-{[5-(pyrrolidin-2-yl)thiophen-2-yl]formamido}acetamide
• Synonyms: N-[2-(tert-butylamino)-2-oxoethyl]-5-pyrrolidin-2-ylthiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.834805
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.0984674
• LogD (pH = 7.4): -0.9588496
• Log P: 1.0654727
• Molar Refractivity: 83.7754 cm^3
• Polarizability: 32.2778 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.68
• LOG S: -2.04
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 5