[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl](oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine

• ChemBase ID: 837328
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: C(=C\c1ccc(cc1)OC)/CN(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: COc1ccc(cc1)/C=C/CN(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C21H26N2O2/c1-24-20-11-9-18(10-12-20)6-4-14-23(17-21-8-5-15-25-21)16-19-7-2-3-13-22-19/h2-4,6-7,9-13,21H,5,8,14-17H2,1H3/b6-4+
• InChIKey: PQTKIJYJLMFTEQ-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl](oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• IUPAC Traditional name: [(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl](oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• Synonyms: (2E)-3-(4-methoxyphenyl)-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)prop-2-en-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9078203
• LogD (pH = 7.4): 3.240497
• Log P: 3.3737485
• Molar Refractivity: 101.5707 cm^3
• Polarizability: 39.45446 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: 3.12
• LOG S: -2.02
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 8