[2,4,6-trimethyl-3-({[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]amino}methyl)phenyl]methyl acetate

• ChemBase ID: 460415
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: c1(n(ccn1)C)C(NCc1c(c(c(cc1C)C)COC(=O)C)C)C(C)C
• Canonical SMILES: CC(=O)OCc1c(C)cc(c(c1C)CNC(c1nccn1C)C(C)C)C
• InChI: InChI=1S/C21H31N3O2/c1-13(2)20(21-22-8-9-24(21)7)23-11-18-14(3)10-15(4)19(16(18)5)12-26-17(6)25/h8-10,13,20,23H,11-12H2,1-7H3
• InChIKey: ZMRLPPQZPWWJMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2,4,6-trimethyl-3-({[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]amino}methyl)phenyl]methyl acetate
• IUPAC Traditional name: [2,4,6-trimethyl-3-({[2-methyl-1-(1-methylimidazol-2-yl)propyl]amino}methyl)phenyl]methyl acetate
• Synonyms: 2,4,6-trimethyl-3-({[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]amino}methyl)benzyl acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7661887
• LogD (pH = 7.4): 3.4266384
• Log P: 4.1047397
• Molar Refractivity: 105.6776 cm^3
• Polarizability: 40.805668 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.92
• LOG S: -3.29
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 8