3-(1,4-diazepan-1-yl)-N-(2-ethoxyphenyl)-3-oxopropanamide

• ChemBase ID: 862710
• Molecular Formular: C16H23N3O3
• Molecular Mass: 305.37212
• Monoisotopic Mass: 305.17394161
• SMILES: C(=O)(CC(=O)Nc1c(OCC)cccc1)N1CCCNCC1
• Canonical SMILES: CCOc1ccccc1NC(=O)CC(=O)N1CCNCCC1
• InChI: InChI=1S/C16H23N3O3/c1-2-22-14-7-4-3-6-13(14)18-15(20)12-16(21)19-10-5-8-17-9-11-19/h3-4,6-7,17H,2,5,8-12H2,1H3,(H,18,20)
• InChIKey: BPGGXYXGFJDZMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,4-diazepan-1-yl)-N-(2-ethoxyphenyl)-3-oxopropanamide
• IUPAC Traditional name: 3-(1,4-diazepan-1-yl)-N-(2-ethoxyphenyl)-3-oxopropanamide
• Synonyms: 3-(1,4-diazepan-1-yl)-N-(2-ethoxyphenyl)-3-oxopropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.159545
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.412423
• LogD (pH = 7.4): -0.7797256
• Log P: 0.4667622
• Molar Refractivity: 85.7133 cm^3
• Polarizability: 32.63451 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.51
• LOG S: -1.87
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5