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

• ChemBase ID: 770928
• Molecular Formular: C13H17N3O4
• Molecular Mass: 279.29178
• Monoisotopic Mass: 279.12190604
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)NCCCc1occc1
• Canonical SMILES: O=C1NC(=O)CCC(N1)C(=O)NCCCc1ccco1
• InChI: InChI=1S/C13H17N3O4/c17-11-6-5-10(15-13(19)16-11)12(18)14-7-1-3-9-4-2-8-20-9/h2,4,8,10H,1,3,5-7H2,(H,14,18)(H2,15,16,17,19)
• InChIKey: BILPUZUESKXVRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.357895
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.45583192
• LogD (pH = 7.4): -0.45587862
• Log P: -0.45583132
• Molar Refractivity: 69.5628 cm^3
• Polarizability: 26.786116 Å^3
• Polar Surface Area: 100.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.06
• LOG S: -2.5
• Polar Surface Area: 100.44 Å^2
• Rotatable Bonds: 5