N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-2,7-dioxo-1,3-diazepane-4-carboxamide

• ChemBase ID: 436600
• Molecular Formular: C15H17N3O5
• Molecular Mass: 319.31258
• Monoisotopic Mass: 319.11682066
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)NCCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C1NC(=O)CCC(N1)C(=O)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H17N3O5/c19-13-4-2-10(17-15(21)18-13)14(20)16-6-5-9-1-3-11-12(7-9)23-8-22-11/h1,3,7,10H,2,4-6,8H2,(H,16,20)(H2,17,18,19,21)
• InChIKey: BYYMHAGZLDAXQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-2,7-dioxo-1,3-diazepane-4-carboxamide
• IUPAC Traditional name: N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-2,7-dioxo-1,3-diazepane-4-carboxamide
• Synonyms: N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,7-dioxo-1,3-diazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.312836
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.18150635
• LogD (pH = 7.4): -0.18155816
• Log P: -0.1815057
• Molar Refractivity: 78.1838 cm^3
• Polarizability: 30.551004 Å^3
• Polar Surface Area: 105.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.19
• LOG S: -3.0
• Polar Surface Area: 105.76 Å^2
• Rotatable Bonds: 4