(oxolan-2-ylmethyl)(pyridin-4-ylmethyl)(thiophen-2-ylmethyl)amine

• ChemBase ID: 855931
• Molecular Formular: C16H20N2OS
• Molecular Mass: 288.4078
• Monoisotopic Mass: 288.12963427
• SMILES: N(Cc1sccc1)(Cc1ccncc1)CC1OCCC1
• Canonical SMILES: C1COC(C1)CN(Cc1cccs1)Cc1ccncc1
• InChI: InChI=1S/C16H20N2OS/c1-3-15(19-9-1)12-18(13-16-4-2-10-20-16)11-14-5-7-17-8-6-14/h2,4-8,10,15H,1,3,9,11-13H2
• InChIKey: PUFHXANHWKSQMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (oxolan-2-ylmethyl)(pyridin-4-ylmethyl)(thiophen-2-ylmethyl)amine
• IUPAC Traditional name: (oxolan-2-ylmethyl)(pyridin-4-ylmethyl)(thiophen-2-ylmethyl)amine
• Synonyms: (pyridin-4-ylmethyl)(tetrahydrofuran-2-ylmethyl)(2-thienylmethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.2985742
• LogD (pH = 7.4): 2.062362
• Log P: 2.7529137
• Molar Refractivity: 82.201 cm^3
• Polarizability: 32.048225 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.15
• LOG S: -0.83
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 6