N-[(5-chlorothiophen-2-yl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide

• ChemBase ID: 442270
• Molecular Formular: C11H12ClN3O3S
• Molecular Mass: 301.74928
• Monoisotopic Mass: 301.02878994
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)NCc1sc(cc1)Cl
• Canonical SMILES: Clc1ccc(s1)CNC(=O)C1CCC(=O)NC(=O)N1
• InChI: InChI=1S/C11H12ClN3O3S/c12-8-3-1-6(19-8)5-13-10(17)7-2-4-9(16)15-11(18)14-7/h1,3,7H,2,4-5H2,(H,13,17)(H2,14,15,16,18)
• InChIKey: UOLRAEOVGJNKOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-chlorothiophen-2-yl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide
• IUPAC Traditional name: N-[(5-chlorothiophen-2-yl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide
• Synonyms: N-[(5-chloro-2-thienyl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.7759
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.5895194
• LogD (pH = 7.4): 0.58934116
• Log P: 0.58952165
• Molar Refractivity: 68.5165 cm^3
• Polarizability: 26.922499 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.32
• LOG S: -2.98
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 3