1-(2,2-dimethylpent-4-en-1-yl)-2-methyl-1,4-diazepan-5-one

• ChemBase ID: 386250
• Molecular Formular: C13H24N2O
• Molecular Mass: 224.34246
• Monoisotopic Mass: 224.1888634
• SMILES: N1(CC(CC=C)(C)C)CCC(=O)NCC1C
• Canonical SMILES: C=CCC(CN1CCC(=O)NCC1C)(C)C
• InChI: InChI=1S/C13H24N2O/c1-5-7-13(3,4)10-15-8-6-12(16)14-9-11(15)2/h5,11H,1,6-10H2,2-4H3,(H,14,16)
• InChIKey: MSVWIIYYNJBABM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-dimethylpent-4-en-1-yl)-2-methyl-1,4-diazepan-5-one
• IUPAC Traditional name: 1-(2,2-dimethylpent-4-en-1-yl)-2-methyl-1,4-diazepan-5-one
• Synonyms: 1-(2,2-dimethylpent-4-en-1-yl)-2-methyl-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1303215
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6552786
• LogD (pH = 7.4): -0.545198
• Log P: 1.7744024
• Molar Refractivity: 67.3292 cm^3
• Polarizability: 26.443037 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.49
• LOG S: -2.11
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4