N-benzyl-2,7-dioxo-N-(1,3-thiazol-2-ylmethyl)-1,3-diazepane-4-carboxamide

• ChemBase ID: 794060
• Molecular Formular: C17H18N4O3S
• Molecular Mass: 358.41482
• Monoisotopic Mass: 358.10996146
• SMILES: C1(=O)NC(=O)CCC(C(=O)N(Cc2nccs2)Cc2ccccc2)N1
• Canonical SMILES: O=C1NC(=O)CCC(N1)C(=O)N(Cc1nccs1)Cc1ccccc1
• InChI: InChI=1S/C17H18N4O3S/c22-14-7-6-13(19-17(24)20-14)16(23)21(11-15-18-8-9-25-15)10-12-4-2-1-3-5-12/h1-5,8-9,13H,6-7,10-11H2,(H2,19,20,22,24)
• InChIKey: NMRHTPDMXBYYPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.370223
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.586514
• LogD (pH = 7.4): 0.5866596
• Log P: 0.58670807
• Molar Refractivity: 91.7066 cm^3
• Polarizability: 35.401848 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: 1.65
• LOG S: -3.22
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 5