dimethyl(2-{[(5-methylthiophen-2-yl)methyl]({[5-(oxan-2-yl)furan-2-yl]methyl})amino}ethyl)amine

• ChemBase ID: 374644
• Molecular Formular: C20H30N2O2S
• Molecular Mass: 362.5294
• Monoisotopic Mass: 362.20279921
• SMILES: c1(oc(cc1)CN(Cc1sc(cc1)C)CCN(C)C)C1OCCCC1
• Canonical SMILES: CN(CCN(Cc1ccc(s1)C)Cc1ccc(o1)C1CCCCO1)C
• InChI: InChI=1S/C20H30N2O2S/c1-16-7-9-18(25-16)15-22(12-11-21(2)3)14-17-8-10-20(24-17)19-6-4-5-13-23-19/h7-10,19H,4-6,11-15H2,1-3H3
• InChIKey: JCAOKGCNLNZNBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl(2-{[(5-methylthiophen-2-yl)methyl]({[5-(oxan-2-yl)furan-2-yl]methyl})amino}ethyl)amine
• IUPAC Traditional name: dimethyl(2-{[(5-methylthiophen-2-yl)methyl]({[5-(oxan-2-yl)furan-2-yl]methyl})amino}ethyl)amine
• Synonyms: N,N-dimethyl-N'-[(5-methyl-2-thienyl)methyl]-N'-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}ethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6584544
• LogD (pH = 7.4): 2.2274523
• Log P: 3.98266
• Molar Refractivity: 104.8263 cm^3
• Polarizability: 40.46076 Å^3
• Polar Surface Area: 28.85 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.84
• LOG S: -4.11
• Polar Surface Area: 28.85 Å^2
• Rotatable Bonds: 8