(1,4-dioxan-2-ylmethyl)[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]methylamine

• ChemBase ID: 632325
• Molecular Formular: C16H23NO3
• Molecular Mass: 277.35872
• Monoisotopic Mass: 277.1677936
• SMILES: C(=C\c1c(OC)cccc1)/CN(CC1OCCOC1)C
• Canonical SMILES: COc1ccccc1/C=C/CN(CC1COCCO1)C
• InChI: InChI=1S/C16H23NO3/c1-17(12-15-13-19-10-11-20-15)9-5-7-14-6-3-4-8-16(14)18-2/h3-8,15H,9-13H2,1-2H3/b7-5+
• InChIKey: XMMRUQUAFKETMO-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,4-dioxan-2-ylmethyl)[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]methylamine
• IUPAC Traditional name: (1,4-dioxan-2-ylmethyl)[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]methylamine
• Synonyms: (1,4-dioxan-2-ylmethyl)[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]methylamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 0
• Log P: 2.36
• LOG S: -2.23
• Polar Surface Area: 30.93 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.2683032
• LogD (pH = 7.4): 1.4910663
• Log P: 2.161178
• Molar Refractivity: 81.1707 cm^3
• Polarizability: 31.434732 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 6