2-{[(3-{3-[benzyl(methyl)amino]-2-hydroxypropoxy}-4-methoxyphenyl)methyl]amino}acetamide

• ChemBase ID: 522657
• Molecular Formular: C21H29N3O4
• Molecular Mass: 387.47266
• Monoisotopic Mass: 387.21580642
• SMILES: c1(OCC(CN(Cc2ccccc2)C)O)c(ccc(c1)CNCC(=O)N)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(Cc1ccccc1)C)O)CNCC(=O)N
• InChI: InChI=1S/C21H29N3O4/c1-24(13-16-6-4-3-5-7-16)14-18(25)15-28-20-10-17(8-9-19(20)27-2)11-23-12-21(22)26/h3-10,18,23,25H,11-15H2,1-2H3,(H2,22,26)
• InChIKey: OVZDPCYENAGOCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3-{3-[benzyl(methyl)amino]-2-hydroxypropoxy}-4-methoxyphenyl)methyl]amino}acetamide
• IUPAC Traditional name: 2-{[(3-{3-[benzyl(methyl)amino]-2-hydroxypropoxy}-4-methoxyphenyl)methyl]amino}acetamide
• Synonyms: N~2~-(3-{3-[benzyl(methyl)amino]-2-hydroxypropoxy}-4-methoxybenzyl)glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.058363
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.332172
• LogD (pH = 7.4): -0.859342
• Log P: 1.0000755
• Molar Refractivity: 108.7334 cm^3
• Polarizability: 42.724766 Å^3
• Polar Surface Area: 97.05 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.14
• LOG S: -0.02
• Polar Surface Area: 97.05 Å^2
• Rotatable Bonds: 11