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

• ChemBase ID: 787625
• Molecular Formular: C15H19N3O5
• Molecular Mass: 321.32846
• Monoisotopic Mass: 321.13247072
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)NCc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)C1CCC(=O)NC(=O)N1
• InChI: InChI=1S/C15H19N3O5/c1-22-10-4-3-9(12(7-10)23-2)8-16-14(20)11-5-6-13(19)18-15(21)17-11/h3-4,7,11H,5-6,8H2,1-2H3,(H,16,20)(H2,17,18,19,21)
• InChIKey: MQTCSFWYXLJSFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.34127
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.4087435
• LogD (pH = 7.4): -0.40879205
• Log P: -0.4087429
• Molar Refractivity: 80.5883 cm^3
• Polarizability: 31.25935 Å^3
• Polar Surface Area: 105.76 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: -0.29
• LOG S: -2.61
• Polar Surface Area: 105.76 Å^2
• Rotatable Bonds: 5