2,6-dimethyl-4-({methyl[2-(morpholin-4-yl)propyl]amino}methyl)phenyl acetate

• ChemBase ID: 540377
• Molecular Formular: C19H30N2O3
• Molecular Mass: 334.4531
• Monoisotopic Mass: 334.22564283
• SMILES: c1(c(cc(cc1C)CN(CC(N1CCOCC1)C)C)C)OC(=O)C
• Canonical SMILES: CN(CC(N1CCOCC1)C)Cc1cc(C)c(c(c1)C)OC(=O)C
• InChI: InChI=1S/C19H30N2O3/c1-14-10-18(11-15(2)19(14)24-17(4)22)13-20(5)12-16(3)21-6-8-23-9-7-21/h10-11,16H,6-9,12-13H2,1-5H3
• InChIKey: VLJYGTUQLFNDIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-4-({methyl[2-(morpholin-4-yl)propyl]amino}methyl)phenyl acetate
• IUPAC Traditional name: 2,6-dimethyl-4-({methyl[2-(morpholin-4-yl)propyl]amino}methyl)phenyl acetate
• Synonyms: 2,6-dimethyl-4-{[methyl(2-morpholin-4-ylpropyl)amino]methyl}phenyl acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.4899049
• LogD (pH = 7.4): 1.0850933
• Log P: 2.7654655
• Molar Refractivity: 97.3279 cm^3
• Polarizability: 37.87131 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.07
• LOG S: -3.25
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 7