N-(furan-2-ylmethyl)-1-methyl-N-(prop-2-en-1-yl)-1H-pyrrole-2-carboxamide

• ChemBase ID: 623325
• Molecular Formular: C14H16N2O2
• Molecular Mass: 244.28904
• Monoisotopic Mass: 244.12117776
• SMILES: c1(C(=O)N(Cc2occc2)CC=C)n(ccc1)C
• Canonical SMILES: C=CCN(C(=O)c1cccn1C)Cc1ccco1
• InChI: InChI=1S/C14H16N2O2/c1-3-8-16(11-12-6-5-10-18-12)14(17)13-7-4-9-15(13)2/h3-7,9-10H,1,8,11H2,2H3
• InChIKey: SPPYPGPNRBMPMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-1-methyl-N-(prop-2-en-1-yl)-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-1-methyl-N-(prop-2-en-1-yl)pyrrole-2-carboxamide
• Synonyms: N-allyl-N-(2-furylmethyl)-1-methyl-1H-pyrrole-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0107691
• LogD (pH = 7.4): 2.0107691
• Log P: 2.0107691
• Molar Refractivity: 70.629 cm^3
• Polarizability: 26.215313 Å^3
• Polar Surface Area: 38.38 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: 2.0
• LOG S: -2.69
• Polar Surface Area: 38.38 Å^2
• Rotatable Bonds: 5