3,5-dimethyl-N,N-bis(prop-2-en-1-yl)-1-benzofuran-2-carboxamide

• ChemBase ID: 427779
• Molecular Formular: C17H19NO2
• Molecular Mass: 269.33826
• Monoisotopic Mass: 269.14157885
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)C(=O)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1oc2c(c1C)cc(cc2)C)CC=C
• InChI: InChI=1S/C17H19NO2/c1-5-9-18(10-6-2)17(19)16-13(4)14-11-12(3)7-8-15(14)20-16/h5-8,11H,1-2,9-10H2,3-4H3
• InChIKey: CNCOUFONZMKFDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-N,N-bis(prop-2-en-1-yl)-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 3,5-dimethyl-N,N-bis(prop-2-en-1-yl)-1-benzofuran-2-carboxamide
• Synonyms: N,N-diallyl-3,5-dimethyl-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8397052
• LogD (pH = 7.4): 3.8397052
• Log P: 3.8397052
• Molar Refractivity: 82.0562 cm^3
• Polarizability: 31.666576 Å^3
• Polar Surface Area: 33.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.71
• LOG S: -4.19
• Polar Surface Area: 33.45 Å^2
• Rotatable Bonds: 5