1-[3-ethoxy-4-(prop-2-en-1-yloxy)benzoyl]-2-methyl-1,4-diazepan-5-one

• ChemBase ID: 762348
• Molecular Formular: C18H24N2O4
• Molecular Mass: 332.39416
• Monoisotopic Mass: 332.17360726
• SMILES: N1(C(=O)c2cc(c(cc2)OCC=C)OCC)CCC(=O)NCC1C
• Canonical SMILES: C=CCOc1ccc(cc1OCC)C(=O)N1CCC(=O)NCC1C
• InChI: InChI=1S/C18H24N2O4/c1-4-10-24-15-7-6-14(11-16(15)23-5-2)18(22)20-9-8-17(21)19-12-13(20)3/h4,6-7,11,13H,1,5,8-10,12H2,2-3H3,(H,19,21)
• InChIKey: OHXBHTROFYUPCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-ethoxy-4-(prop-2-en-1-yloxy)benzoyl]-2-methyl-1,4-diazepan-5-one
• IUPAC Traditional name: 1-[3-ethoxy-4-(prop-2-en-1-yloxy)benzoyl]-2-methyl-1,4-diazepan-5-one
• Synonyms: 1-[4-(allyloxy)-3-ethoxybenzoyl]-2-methyl-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.688672
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.420733
• LogD (pH = 7.4): 1.4207329
• Log P: 1.4207331
• Molar Refractivity: 91.7202 cm^3
• Polarizability: 35.02773 Å^3
• Polar Surface Area: 67.87 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: 1.93
• LOG S: -3.27
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6