[(4-ethynylphenyl)methyl](2-methoxyethyl)(thiophen-2-ylmethyl)amine

• ChemBase ID: 654876
• Molecular Formular: C17H19NOS
• Molecular Mass: 285.40386
• Monoisotopic Mass: 285.11873523
• SMILES: C(#C)c1ccc(CN(Cc2sccc2)CCOC)cc1
• Canonical SMILES: COCCN(Cc1cccs1)Cc1ccc(cc1)C#C
• InChI: InChI=1S/C17H19NOS/c1-3-15-6-8-16(9-7-15)13-18(10-11-19-2)14-17-5-4-12-20-17/h1,4-9,12H,10-11,13-14H2,2H3
• InChIKey: VPXTYCKUJFZYPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-ethynylphenyl)methyl](2-methoxyethyl)(thiophen-2-ylmethyl)amine
• IUPAC Traditional name: [(4-ethynylphenyl)methyl](2-methoxyethyl)(thiophen-2-ylmethyl)amine
• Synonyms: (4-ethynylbenzyl)(2-methoxyethyl)(2-thienylmethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.94941145
• LogD (pH = 7.4): 2.721802
• Log P: 3.6558568
• Molar Refractivity: 82.319 cm^3
• Polarizability: 32.578392 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.71
• LOG S: -3.45
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 8