methyl(pyridin-3-ylmethyl)[2-(1,3-thiazol-2-yloxy)hex-5-en-1-yl]amine

• ChemBase ID: 759411
• Molecular Formular: C16H21N3OS
• Molecular Mass: 303.42244
• Monoisotopic Mass: 303.14053331
• SMILES: c1(nccs1)OC(CN(Cc1cnccc1)C)CCC=C
• Canonical SMILES: C=CCCC(Oc1nccs1)CN(Cc1cccnc1)C
• InChI: InChI=1S/C16H21N3OS/c1-3-4-7-15(20-16-18-9-10-21-16)13-19(2)12-14-6-5-8-17-11-14/h3,5-6,8-11,15H,1,4,7,12-13H2,2H3
• InChIKey: SESZAAKPZJHYLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl(pyridin-3-ylmethyl)[2-(1,3-thiazol-2-yloxy)hex-5-en-1-yl]amine
• IUPAC Traditional name: methyl(pyridin-3-ylmethyl)[2-(1,3-thiazol-2-yloxy)hex-5-en-1-yl]amine
• Synonyms: N-methyl-N-(pyridin-3-ylmethyl)-2-(1,3-thiazol-2-yloxy)hex-5-en-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5682717
• LogD (pH = 7.4): 2.3428192
• Log P: 3.2083094
• Molar Refractivity: 85.8666 cm^3
• Polarizability: 33.500874 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.5
• LOG S: -2.09
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 9