({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)(ethyl)(oxan-2-ylmethyl)amine

• ChemBase ID: 348809
• Molecular Formular: C16H28N2OS
• Molecular Mass: 296.47132
• Monoisotopic Mass: 296.19223453
• SMILES: c1(cc(sc1)CN(CC1OCCCC1)CC)CN(C)C
• Canonical SMILES: CCN(Cc1scc(c1)CN(C)C)CC1CCCCO1
• InChI: InChI=1S/C16H28N2OS/c1-4-18(11-15-7-5-6-8-19-15)12-16-9-14(13-20-16)10-17(2)3/h9,13,15H,4-8,10-12H2,1-3H3
• InChIKey: VOYKAMUZMJEBFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)(ethyl)(oxan-2-ylmethyl)amine
• IUPAC Traditional name: ({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)(ethyl)(oxan-2-ylmethyl)amine
• Synonyms: ({4-[(dimethylamino)methyl]-2-thienyl}methyl)ethyl(tetrahydro-2H-pyran-2-ylmethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.5553937
• LogD (pH = 7.4): 0.9061661
• Log P: 2.9888864
• Molar Refractivity: 87.6376 cm^3
• Polarizability: 34.08964 Å^3
• Polar Surface Area: 15.71 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: 2.57
• LOG S: -2.55
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 7