2,7-dioxo-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)-1,3-diazepane-4-carboxamide

• ChemBase ID: 470786
• Molecular Formular: C17H18N4O3S
• Molecular Mass: 358.41482
• Monoisotopic Mass: 358.10996146
• SMILES: C1(=O)NC(=O)CCC(C(=O)N(Cc2cscc2)Cc2cnccc2)N1
• Canonical SMILES: O=C1CCC(NC(=O)N1)C(=O)N(Cc1cscc1)Cc1cccnc1
• InChI: InChI=1S/C17H18N4O3S/c22-15-4-3-14(19-17(24)20-15)16(23)21(10-13-5-7-25-11-13)9-12-2-1-6-18-8-12/h1-2,5-8,11,14H,3-4,9-10H2,(H2,19,20,22,24)
• InChIKey: PFYHIQRNVWDSLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-dioxo-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)-1,3-diazepane-4-carboxamide
• IUPAC Traditional name: 2,7-dioxo-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)-1,3-diazepane-4-carboxamide
• Synonyms: 2,7-dioxo-N-(pyridin-3-ylmethyl)-N-(3-thienylmethyl)-1,3-diazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.418948
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3452564
• LogD (pH = 7.4): 0.41646773
• Log P: 0.41751835
• Molar Refractivity: 92.1201 cm^3
• Polarizability: 35.376064 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.25
• LOG S: -2.04
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 5