[(6-chloropyridin-3-yl)methyl][(3-methoxyphenyl)methyl](prop-2-en-1-yl)amine

• ChemBase ID: 547036
• Molecular Formular: C17H19ClN2O
• Molecular Mass: 302.79856
• Monoisotopic Mass: 302.11859092
• SMILES: n1c(Cl)ccc(CN(Cc2cc(OC)ccc2)CC=C)c1
• Canonical SMILES: C=CCN(Cc1cccc(c1)OC)Cc1ccc(nc1)Cl
• InChI: InChI=1S/C17H19ClN2O/c1-3-9-20(13-15-7-8-17(18)19-11-15)12-14-5-4-6-16(10-14)21-2/h3-8,10-11H,1,9,12-13H2,2H3
• InChIKey: CXNNNPXTDXZDDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(6-chloropyridin-3-yl)methyl][(3-methoxyphenyl)methyl](prop-2-en-1-yl)amine
• IUPAC Traditional name: [(6-chloropyridin-3-yl)methyl][(3-methoxyphenyl)methyl]prop-2-en-1-ylamine
• Synonyms: N-[(6-chloropyridin-3-yl)methyl]-N-(3-methoxybenzyl)prop-2-en-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8645846
• LogD (pH = 7.4): 3.4860938
• Log P: 3.8192437
• Molar Refractivity: 88.5484 cm^3
• Polarizability: 33.958706 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.74
• LOG S: -3.59
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 7