{[3-chloro-5-methoxy-4-(prop-2-en-1-yloxy)phenyl]methyl}(methyl)[1-(pyridin-3-yl)ethyl]amine

• ChemBase ID: 398765
• Molecular Formular: C19H23ClN2O2
• Molecular Mass: 346.85112
• Monoisotopic Mass: 346.14480567
• SMILES: c1(c(cc(CN(C(c2cnccc2)C)C)cc1OC)Cl)OCC=C
• Canonical SMILES: C=CCOc1c(Cl)cc(cc1OC)CN(C(c1cccnc1)C)C
• InChI: InChI=1S/C19H23ClN2O2/c1-5-9-24-19-17(20)10-15(11-18(19)23-4)13-22(3)14(2)16-7-6-8-21-12-16/h5-8,10-12,14H,1,9,13H2,2-4H3
• InChIKey: YZEPOMHMGJWRNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-chloro-5-methoxy-4-(prop-2-en-1-yloxy)phenyl]methyl}(methyl)[1-(pyridin-3-yl)ethyl]amine
• IUPAC Traditional name: {[3-chloro-5-methoxy-4-(prop-2-en-1-yloxy)phenyl]methyl}(methyl)[1-(pyridin-3-yl)ethyl]amine
• Synonyms: N-[4-(allyloxy)-3-chloro-5-methoxybenzyl]-N-methyl-1-pyridin-3-ylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5441334
• LogD (pH = 7.4): 3.2833982
• Log P: 3.8579702
• Molar Refractivity: 98.3691 cm^3
• Polarizability: 38.272987 Å^3
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.54
• LOG S: -2.45
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 8