{2,4,6-trimethyl-3-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]phenyl}methyl acetate

• ChemBase ID: 822011
• Molecular Formular: C19H28N2O3
• Molecular Mass: 332.43722
• Monoisotopic Mass: 332.20999277
• SMILES: c1(c(c(c(cc1C)C)COC(=O)C)C)CN1CCC(=O)NCC1C
• Canonical SMILES: CC(=O)OCc1c(C)cc(c(c1C)CN1CCC(=O)NCC1C)C
• InChI: InChI=1S/C19H28N2O3/c1-12-8-13(2)18(11-24-16(5)22)15(4)17(12)10-21-7-6-19(23)20-9-14(21)3/h8,14H,6-7,9-11H2,1-5H3,(H,20,23)
• InChIKey: OZAGFMYIURGYJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2,4,6-trimethyl-3-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]phenyl}methyl acetate
• IUPAC Traditional name: {2,4,6-trimethyl-3-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]phenyl}methyl acetate
• Synonyms: 2,4,6-trimethyl-3-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]benzyl acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.749377
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6289906
• LogD (pH = 7.4): 1.0173906
• Log P: 2.505462
• Molar Refractivity: 95.6444 cm^3
• Polarizability: 36.799118 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.01
• LOG S: -4.19
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5