2-[3-({[(3-methoxyphenyl)methyl](prop-2-en-1-yl)amino}methyl)-1H-indol-1-yl]acetamide

• ChemBase ID: 706917
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: n1(cc(c2c1cccc2)CN(Cc1cc(OC)ccc1)CC=C)CC(=O)N
• Canonical SMILES: C=CCN(Cc1cn(c2c1cccc2)CC(=O)N)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H25N3O2/c1-3-11-24(13-17-7-6-8-19(12-17)27-2)14-18-15-25(16-22(23)26)21-10-5-4-9-20(18)21/h3-10,12,15H,1,11,13-14,16H2,2H3,(H2,23,26)
• InChIKey: IRWGEUTZTBOOQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-({[(3-methoxyphenyl)methyl](prop-2-en-1-yl)amino}methyl)-1H-indol-1-yl]acetamide
• IUPAC Traditional name: 2-[3-({[(3-methoxyphenyl)methyl](prop-2-en-1-yl)amino}methyl)indol-1-yl]acetamide
• Synonyms: 2-(3-{[allyl(3-methoxybenzyl)amino]methyl}-1H-indol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.10434
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3375369
• LogD (pH = 7.4): 2.0901568
• Log P: 3.206173
• Molar Refractivity: 108.7292 cm^3
• Polarizability: 43.06936 Å^3
• Polar Surface Area: 60.49 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.54
• LOG S: -4.88
• Polar Surface Area: 60.49 Å^2
• Rotatable Bonds: 9