4-(2-methoxyacetyl)-N-[3-(prop-2-en-1-yloxy)phenyl]-1,4-diazepane-1-carboxamide

• ChemBase ID: 408993
• Molecular Formular: C18H25N3O4
• Molecular Mass: 347.4088
• Monoisotopic Mass: 347.1845063
• SMILES: C(=O)(N1CCN(C(=O)COC)CCC1)Nc1cc(OCC=C)ccc1
• Canonical SMILES: C=CCOc1cccc(c1)NC(=O)N1CCCN(CC1)C(=O)COC
• InChI: InChI=1S/C18H25N3O4/c1-3-12-25-16-7-4-6-15(13-16)19-18(23)21-9-5-8-20(10-11-21)17(22)14-24-2/h3-4,6-7,13H,1,5,8-12,14H2,2H3,(H,19,23)
• InChIKey: RUCBXLGMLYMUQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxyacetyl)-N-[3-(prop-2-en-1-yloxy)phenyl]-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: 4-(2-methoxyacetyl)-N-[3-(prop-2-en-1-yloxy)phenyl]-1,4-diazepane-1-carboxamide
• Synonyms: N-[3-(allyloxy)phenyl]-4-(methoxyacetyl)-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.99555
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.85819346
• LogD (pH = 7.4): 0.8581924
• Log P: 0.85819346
• Molar Refractivity: 96.6571 cm^3
• Polarizability: 36.39185 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.65
• LOG S: -3.14
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6