(2H-1,3-benzodioxol-4-ylmethyl)(furan-2-ylmethyl)(prop-2-en-1-yl)amine

• ChemBase ID: 344915
• Molecular Formular: C16H17NO3
• Molecular Mass: 271.31108
• Monoisotopic Mass: 271.12084341
• SMILES: c1(c2OCOc2ccc1)CN(Cc1occc1)CC=C
• Canonical SMILES: C=CCN(Cc1cccc2c1OCO2)Cc1ccco1
• InChI: InChI=1S/C16H17NO3/c1-2-8-17(11-14-6-4-9-18-14)10-13-5-3-7-15-16(13)20-12-19-15/h2-7,9H,1,8,10-12H2
• InChIKey: AHLDICFSFLFSIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2H-1,3-benzodioxol-4-ylmethyl)(furan-2-ylmethyl)(prop-2-en-1-yl)amine
• IUPAC Traditional name: (2H-1,3-benzodioxol-4-ylmethyl)(furan-2-ylmethyl)prop-2-en-1-ylamine
• Synonyms: N-(1,3-benzodioxol-4-ylmethyl)-N-(2-furylmethyl)prop-2-en-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7509319
• LogD (pH = 7.4): 2.9598196
• Log P: 3.0538456
• Molar Refractivity: 76.5338 cm^3
• Polarizability: 29.734518 Å^3
• Polar Surface Area: 34.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.26
• LOG S: -2.95
• Polar Surface Area: 34.84 Å^2
• Rotatable Bonds: 6