[(3-methoxyphenyl)methyl][3-(methylsulfanyl)butyl](prop-2-en-1-yl)amine

• ChemBase ID: 679758
• Molecular Formular: C16H25NOS
• Molecular Mass: 279.4408
• Monoisotopic Mass: 279.16568543
• SMILES: c1(CN(CCC(SC)C)CC=C)cc(OC)ccc1
• Canonical SMILES: C=CCN(Cc1cccc(c1)OC)CCC(SC)C
• InChI: InChI=1S/C16H25NOS/c1-5-10-17(11-9-14(2)19-4)13-15-7-6-8-16(12-15)18-3/h5-8,12,14H,1,9-11,13H2,2-4H3
• InChIKey: NTRYOAULNDIGDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-methoxyphenyl)methyl][3-(methylsulfanyl)butyl](prop-2-en-1-yl)amine
• IUPAC Traditional name: [(3-methoxyphenyl)methyl][3-(methylsulfanyl)butyl]prop-2-en-1-ylamine
• Synonyms: N-(3-methoxybenzyl)-N-[3-(methylthio)butyl]prop-2-en-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.82515925
• LogD (pH = 7.4): 2.5464256
• Log P: 3.8092546
• Molar Refractivity: 86.5319 cm^3
• Polarizability: 33.804665 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.21
• LOG S: -3.83
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 9