N-(furan-3-ylmethyl)-N-methyl-2,7-dioxo-1,3-diazepane-4-carboxamide

• ChemBase ID: 388394
• Molecular Formular: C12H15N3O4
• Molecular Mass: 265.2652
• Monoisotopic Mass: 265.10625598
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)N(Cc1cocc1)C
• Canonical SMILES: O=C1NC(=O)CCC(N1)C(=O)N(Cc1cocc1)C
• InChI: InChI=1S/C12H15N3O4/c1-15(6-8-4-5-19-7-8)11(17)9-2-3-10(16)14-12(18)13-9/h4-5,7,9H,2-3,6H2,1H3,(H2,13,14,16,18)
• InChIKey: RDXMZMYRNRZYSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.28449
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7294795
• LogD (pH = 7.4): -0.7295348
• Log P: -0.7294788
• Molar Refractivity: 65.072 cm^3
• Polarizability: 24.962412 Å^3
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.55
• LOG S: -1.98
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 3