benzyl(oxolan-3-ylmethyl)(1,3-thiazol-2-ylmethyl)amine

• ChemBase ID: 509168
• Molecular Formular: C16H20N2OS
• Molecular Mass: 288.4078
• Monoisotopic Mass: 288.12963427
• SMILES: n1c(scc1)CN(CC1COCC1)Cc1ccccc1
• Canonical SMILES: C1OCC(C1)CN(Cc1nccs1)Cc1ccccc1
• InChI: InChI=1S/C16H20N2OS/c1-2-4-14(5-3-1)10-18(11-15-6-8-19-13-15)12-16-17-7-9-20-16/h1-5,7,9,15H,6,8,10-13H2
• InChIKey: KMQCDNJHZQPJCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl(oxolan-3-ylmethyl)(1,3-thiazol-2-ylmethyl)amine
• IUPAC Traditional name: benzyl(oxolan-3-ylmethyl)(1,3-thiazol-2-ylmethyl)amine
• Synonyms: 1-phenyl-N-(tetrahydrofuran-3-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.24883325
• LogD (pH = 7.4): 1.9416667
• Log P: 2.38985
• Molar Refractivity: 82.3424 cm^3
• Polarizability: 32.072876 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: 2.44
• LOG S: -2.38
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 6