4-methyl-1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-1,4-diazepan-5-one

• ChemBase ID: 575843
• Molecular Formular: C16H22N2O
• Molecular Mass: 258.35868
• Monoisotopic Mass: 258.17321333
• SMILES: C1(=O)N(CCN(C/C(=C/c2ccccc2)/C)CC1)C
• Canonical SMILES: C/C(=C\c1ccccc1)/CN1CCC(=O)N(CC1)C
• InChI: InChI=1S/C16H22N2O/c1-14(12-15-6-4-3-5-7-15)13-18-9-8-16(19)17(2)10-11-18/h3-7,12H,8-11,13H2,1-2H3/b14-12+
• InChIKey: AADIJLGWRHFQON-WYMLVPIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-1,4-diazepan-5-one
• IUPAC Traditional name: 4-methyl-1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-1,4-diazepan-5-one
• Synonyms: 4-methyl-1-[(2E)-2-methyl-3-phenyl-2-propen-1-yl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.88034904
• LogD (pH = 7.4): 0.87888
• Log P: 1.9518001
• Molar Refractivity: 79.6319 cm^3
• Polarizability: 30.603298 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.91
• LOG S: -0.84
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3