{[2-(butan-2-yloxy)-3-methoxyphenyl]methyl}[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]methylamine

• ChemBase ID: 500021
• Molecular Formular: C18H27N3O3
• Molecular Mass: 333.42528
• Monoisotopic Mass: 333.20524174
• SMILES: n1c(noc1CC)CN(Cc1c(OC(CC)C)c(OC)ccc1)C
• Canonical SMILES: CCC(Oc1c(cccc1OC)CN(Cc1noc(n1)CC)C)C
• InChI: InChI=1S/C18H27N3O3/c1-6-13(3)23-18-14(9-8-10-15(18)22-5)11-21(4)12-16-19-17(7-2)24-20-16/h8-10,13H,6-7,11-12H2,1-5H3
• InChIKey: BKCCYHMYWIEKDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(butan-2-yloxy)-3-methoxyphenyl]methyl}[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]methylamine
• IUPAC Traditional name: [(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]({[3-methoxy-2-(sec-butoxy)phenyl]methyl})methylamine
• Synonyms: (2-sec-butoxy-3-methoxybenzyl)[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]methylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.5247853
• LogD (pH = 7.4): 3.638473
• Log P: 3.6401334
• Molar Refractivity: 95.0255 cm^3
• Polarizability: 36.24618 Å^3
• Polar Surface Area: 60.62 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.92
• LOG S: -3.12
• Polar Surface Area: 60.62 Å^2
• Rotatable Bonds: 9