(butan-2-yl)[(2E)-3-(furan-2-yl)prop-2-en-1-yl](pyridin-3-ylmethyl)amine

• ChemBase ID: 601993
• Molecular Formular: C17H22N2O
• Molecular Mass: 270.36938
• Monoisotopic Mass: 270.17321333
• SMILES: N(Cc1cnccc1)(C(CC)C)C/C=C/c1occc1
• Canonical SMILES: CCC(N(Cc1cccnc1)C/C=C/c1ccco1)C
• InChI: InChI=1S/C17H22N2O/c1-3-15(2)19(14-16-7-4-10-18-13-16)11-5-8-17-9-6-12-20-17/h4-10,12-13,15H,3,11,14H2,1-2H3/b8-5+
• InChIKey: HTXCUIXOZBEWLR-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (butan-2-yl)[(2E)-3-(furan-2-yl)prop-2-en-1-yl](pyridin-3-ylmethyl)amine
• IUPAC Traditional name: [(2E)-3-(furan-2-yl)prop-2-en-1-yl](pyridin-3-ylmethyl)sec-butylamine
• Synonyms: (2E)-N-(sec-butyl)-3-(2-furyl)-N-(pyridin-3-ylmethyl)prop-2-en-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.41253757
• LogD (pH = 7.4): 2.137465
• Log P: 3.387511
• Molar Refractivity: 83.4573 cm^3
• Polarizability: 32.003334 Å^3
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.39
• LOG S: -1.76
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 7