N-[2-methyl-1-oxo-1-(5-oxo-1,4-diazepan-1-yl)propan-2-yl]thiophene-2-carboxamide

• ChemBase ID: 745802
• Molecular Formular: C14H19N3O3S
• Molecular Mass: 309.38396
• Monoisotopic Mass: 309.11471248
• SMILES: C(=O)(C(NC(=O)c1sccc1)(C)C)N1CCC(=O)NCC1
• Canonical SMILES: O=C1NCCN(CC1)C(=O)C(NC(=O)c1cccs1)(C)C
• InChI: InChI=1S/C14H19N3O3S/c1-14(2,16-12(19)10-4-3-9-21-10)13(20)17-7-5-11(18)15-6-8-17/h3-4,9H,5-8H2,1-2H3,(H,15,18)(H,16,19)
• InChIKey: JQHOGEXYQTUMBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-methyl-1-oxo-1-(5-oxo-1,4-diazepan-1-yl)propan-2-yl]thiophene-2-carboxamide
• IUPAC Traditional name: N-[2-methyl-1-oxo-1-(5-oxo-1,4-diazepan-1-yl)propan-2-yl]thiophene-2-carboxamide
• Synonyms: N-[1,1-dimethyl-2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethyl]thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.76402
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.040571038
• LogD (pH = 7.4): 0.04057089
• Log P: 0.040571056
• Molar Refractivity: 79.3643 cm^3
• Polarizability: 30.19495 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.45
• LOG S: -1.84
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3