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

• ChemBase ID: 468445
• Molecular Formular: C23H33N3O4
• Molecular Mass: 415.52582
• Monoisotopic Mass: 415.24710655
• SMILES: c1(OCC(CN(Cc2ccccc2)C)O)c(ccc(c1)CNCCNC(=O)C)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(Cc1ccccc1)C)O)CNCCNC(=O)C
• InChI: InChI=1S/C23H33N3O4/c1-18(27)25-12-11-24-14-20-9-10-22(29-3)23(13-20)30-17-21(28)16-26(2)15-19-7-5-4-6-8-19/h4-10,13,21,24,28H,11-12,14-17H2,1-3H3,(H,25,27)
• InChIKey: APUWGMSPAQZAMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.051683
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.4993057
• LogD (pH = 7.4): -1.164303
• Log P: 1.3508976
• Molar Refractivity: 118.2202 cm^3
• Polarizability: 46.407795 Å^3
• Polar Surface Area: 83.06 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: 1.67
• LOG S: -1.48
• Polar Surface Area: 83.06 Å^2
• Rotatable Bonds: 12