2-(2,2-dimethylpropanamido)-5-methyl-N-(oxolan-2-ylmethyl)thiophene-3-carboxamide

• ChemBase ID: 603816
• Molecular Formular: C16H24N2O3S
• Molecular Mass: 324.43836
• Monoisotopic Mass: 324.15076364
• SMILES: c1(c(C(=O)NCC2OCCC2)cc(s1)C)NC(=O)C(C)(C)C
• Canonical SMILES: Cc1sc(c(c1)C(=O)NCC1CCCO1)NC(=O)C(C)(C)C
• InChI: InChI=1S/C16H24N2O3S/c1-10-8-12(13(19)17-9-11-6-5-7-21-11)14(22-10)18-15(20)16(2,3)4/h8,11H,5-7,9H2,1-4H3,(H,17,19)(H,18,20)
• InChIKey: HOIUSQGHVYQKPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2-dimethylpropanamido)-5-methyl-N-(oxolan-2-ylmethyl)thiophene-3-carboxamide
• IUPAC Traditional name: 2-(2,2-dimethylpropanamido)-5-methyl-N-(oxolan-2-ylmethyl)thiophene-3-carboxamide
• Synonyms: 2-[(2,2-dimethylpropanoyl)amino]-5-methyl-N-(tetrahydrofuran-2-ylmethyl)thiophene-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.365271
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.745691
• LogD (pH = 7.4): 3.74525
• Log P: 3.7456968
• Molar Refractivity: 88.1752 cm^3
• Polarizability: 33.220295 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.72
• LOG S: -3.89
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5