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

• ChemBase ID: 718838
• Molecular Formular: C14H18N4O4
• Molecular Mass: 306.31712
• Monoisotopic Mass: 306.13280508
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)NCc1c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1CNC(=O)C1CCC(=O)NC(=O)N1
• InChI: InChI=1S/C14H18N4O4/c1-2-22-13-9(4-3-7-15-13)8-16-12(20)10-5-6-11(19)18-14(21)17-10/h3-4,7,10H,2,5-6,8H2,1H3,(H,16,20)(H2,17,18,19,21)
• InChIKey: IEPZBPOVQZZRFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.380076
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.5180903
• LogD (pH = 7.4): -0.5175312
• Log P: -0.5174786
• Molar Refractivity: 77.0303 cm^3
• Polarizability: 29.689447 Å^3
• Polar Surface Area: 109.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.37
• LOG S: -2.43
• Polar Surface Area: 109.42 Å^2
• Rotatable Bonds: 5