2-[(3-methoxyphenyl)methyl]-4-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}morpholine

• ChemBase ID: 669548
• Molecular Formular: C20H23N3O2S
• Molecular Mass: 369.48052
• Monoisotopic Mass: 369.15109799
• SMILES: n1(c2nccs2)c(CN2CC(OCC2)Cc2cc(OC)ccc2)ccc1
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)Cc1cccn1c1nccs1
• InChI: InChI=1S/C20H23N3O2S/c1-24-18-6-2-4-16(12-18)13-19-15-22(9-10-25-19)14-17-5-3-8-23(17)20-21-7-11-26-20/h2-8,11-12,19H,9-10,13-15H2,1H3
• InChIKey: BSGSQEGPROOLMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-methoxyphenyl)methyl]-4-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}morpholine
• IUPAC Traditional name: 2-[(3-methoxyphenyl)methyl]-4-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}morpholine
• Synonyms: 2-(3-methoxybenzyl)-4-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6875386
• LogD (pH = 7.4): 3.7695312
• Log P: 3.8359349
• Molar Refractivity: 113.4878 cm^3
• Polarizability: 39.985294 Å^3
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.44
• LOG S: -3.27
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 5