1-(2-{[(3-{3-[benzyl(methyl)amino]-2-hydroxypropoxy}-4-methoxyphenyl)methyl]amino}ethyl)imidazolidin-2-one

• ChemBase ID: 506709
• Molecular Formular: C24H34N4O4
• Molecular Mass: 442.55116
• Monoisotopic Mass: 442.25800559
• SMILES: C1(=O)N(CCN1)CCNCc1cc(OCC(CN(Cc2ccccc2)C)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(Cc1ccccc1)C)O)CNCCN1CCNC1=O
• InChI: InChI=1S/C24H34N4O4/c1-27(16-19-6-4-3-5-7-19)17-21(29)18-32-23-14-20(8-9-22(23)31-2)15-25-10-12-28-13-11-26-24(28)30/h3-9,14,21,25,29H,10-13,15-18H2,1-2H3,(H,26,30)
• InChIKey: ODEHKRFKLWMUPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[(3-{3-[benzyl(methyl)amino]-2-hydroxypropoxy}-4-methoxyphenyl)methyl]amino}ethyl)imidazolidin-2-one
• IUPAC Traditional name: 1-(2-{[(3-{3-[benzyl(methyl)amino]-2-hydroxypropoxy}-4-methoxyphenyl)methyl]amino}ethyl)imidazolidin-2-one
• Synonyms: 1-{2-[(3-{3-[benzyl(methyl)amino]-2-hydroxypropoxy}-4-methoxybenzyl)amino]ethyl}-2-imidazolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.502645
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.569512
• LogD (pH = 7.4): -1.2454169
• Log P: 1.2931793
• Molar Refractivity: 124.7213 cm^3
• Polarizability: 48.658318 Å^3
• Polar Surface Area: 86.3 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.74
• LOG S: -2.88
• Polar Surface Area: 86.3 Å^2
• Rotatable Bonds: 12