ethyl[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl](oxan-2-ylmethyl)amine

• ChemBase ID: 322645
• Molecular Formular: C17H24FNO
• Molecular Mass: 277.3769632
• Monoisotopic Mass: 277.18419261
• SMILES: C(=C\c1ccc(F)cc1)/CN(CC1OCCCC1)CC
• Canonical SMILES: CCN(CC1CCCCO1)C/C=C/c1ccc(cc1)F
• InChI: InChI=1S/C17H24FNO/c1-2-19(14-17-7-3-4-13-20-17)12-5-6-15-8-10-16(18)11-9-15/h5-6,8-11,17H,2-4,7,12-14H2,1H3/b6-5+
• InChIKey: RERULZSSIZXLMV-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl](oxan-2-ylmethyl)amine
• IUPAC Traditional name: ethyl[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl](oxan-2-ylmethyl)amine
• Synonyms: (2E)-N-ethyl-3-(4-fluorophenyl)-N-(tetrahydro-2H-pyran-2-ylmethyl)prop-2-en-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9449782
• LogD (pH = 7.4): 2.6796482
• Log P: 3.8872259
• Molar Refractivity: 82.74 cm^3
• Polarizability: 31.556509 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.76
• LOG S: -3.43
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 6