3-(2-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}ethyl)-1H-indole

• ChemBase ID: 545180
• Molecular Formular: C22H26N2O2
• Molecular Mass: 350.45404
• Monoisotopic Mass: 350.19942808
• SMILES: [nH]1cc(c2c1cccc2)CCN1CC(OCC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H26N2O2/c1-25-19-6-4-5-17(13-19)14-20-16-24(11-12-26-20)10-9-18-15-23-22-8-3-2-7-21(18)22/h2-8,13,15,20,23H,9-12,14,16H2,1H3
• InChIKey: PFKPCCHQPQQKMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}ethyl)-1H-indole
• IUPAC Traditional name: 3-(2-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}ethyl)-1H-indole
• Synonyms: 3-{2-[2-(3-methoxybenzyl)-4-morpholinyl]ethyl}-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.164658
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6614492
• LogD (pH = 7.4): 3.4053152
• Log P: 3.9987955
• Molar Refractivity: 105.0177 cm^3
• Polarizability: 41.921234 Å^3
• Polar Surface Area: 37.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.59
• LOG S: -3.81
• Polar Surface Area: 37.49 Å^2
• Rotatable Bonds: 6