N-[(5-methylfuran-2-yl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide

• ChemBase ID: 728058
• Molecular Formular: C12H15N3O4
• Molecular Mass: 265.2652
• Monoisotopic Mass: 265.10625598
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)NCc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CNC(=O)C1CCC(=O)NC(=O)N1
• InChI: InChI=1S/C12H15N3O4/c1-7-2-3-8(19-7)6-13-11(17)9-4-5-10(16)15-12(18)14-9/h2-3,9H,4-6H2,1H3,(H,13,17)(H2,14,15,16,18)
• InChIKey: NMDPQWZGPNIFFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methylfuran-2-yl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide
• IUPAC Traditional name: N-[(5-methylfuran-2-yl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide
• Synonyms: N-[(5-methyl-2-furyl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.303825
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.8335931
• LogD (pH = 7.4): -0.8336458
• Log P: -0.8335924
• Molar Refractivity: 65.2025 cm^3
• Polarizability: 24.892496 Å^3
• Polar Surface Area: 100.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.38
• LOG S: -2.12
• Polar Surface Area: 100.44 Å^2
• Rotatable Bonds: 3