(oxolan-2-ylmethyl)({[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl})(thiophen-3-ylmethyl)amine

• ChemBase ID: 725602
• Molecular Formular: C20H23N3OS
• Molecular Mass: 353.48112
• Monoisotopic Mass: 353.15618337
• SMILES: n1(c(CN(Cc2cscc2)CC2OCCC2)ccc1)c1cnccc1
• Canonical SMILES: C1COC(C1)CN(Cc1cccn1c1cccnc1)Cc1cscc1
• InChI: InChI=1S/C20H23N3OS/c1-4-18(12-21-8-1)23-9-2-5-19(23)14-22(13-17-7-11-25-16-17)15-20-6-3-10-24-20/h1-2,4-5,7-9,11-12,16,20H,3,6,10,13-15H2
• InChIKey: SPKVUDATFCKMEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (oxolan-2-ylmethyl)({[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl})(thiophen-3-ylmethyl)amine
• IUPAC Traditional name: (oxolan-2-ylmethyl)({[1-(pyridin-3-yl)pyrrol-2-yl]methyl})(thiophen-3-ylmethyl)amine
• Synonyms: 1-(1-pyridin-3-yl-1H-pyrrol-2-yl)-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9255816
• LogD (pH = 7.4): 2.867965
• Log P: 3.501994
• Molar Refractivity: 112.0468 cm^3
• Polarizability: 40.038746 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.76
• LOG S: -3.98
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 7